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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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-7da500d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-7da500d2/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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -156.086349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.086349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.086349 (E_RNA) where: Base-Base interactions energy: -85.332 where: short stacking energy: -54.164 Base-Backbone interact. energy: -0.081 local terms energy: -70.673430 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -165.997145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.997145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.997145 (E_RNA) where: Base-Base interactions energy: -100.385 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.204 local terms energy: -65.407944 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -166.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.480414 (E_RNA) where: Base-Base interactions energy: -92.398 where: short stacking energy: -61.176 Base-Backbone interact. energy: 0.264 local terms energy: -74.346455 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.156 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: 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -156.452859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.452859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.452859 (E_RNA) where: Base-Base interactions energy: -83.362 where: short stacking energy: -46.623 Base-Backbone interact. energy: -0.378 local terms energy: -72.712993 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -103.840186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.840186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.840186 (E_RNA) where: Base-Base interactions energy: -39.977 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.235 local terms energy: -63.628372 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -92.802414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.802414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.802414 (E_RNA) where: Base-Base interactions energy: -32.879 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.205 local terms energy: -59.718102 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -89.807774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.807774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807774 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -21.389 Base-Backbone interact. energy: -0.281 local terms energy: -51.592313 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -13.171 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -107.419446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.419446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.419446 (E_RNA) where: Base-Base interactions energy: -59.563 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.076 local terms energy: -47.780623 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -183.121932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.121932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.121932 (E_RNA) where: Base-Base interactions energy: -104.553 where: short stacking energy: -67.730 Base-Backbone interact. energy: 0.625 local terms energy: -79.193705 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -188.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906141 (E_RNA) where: Base-Base interactions energy: -116.244 where: short stacking energy: -41.121 Base-Backbone interact. energy: -0.083 local terms energy: -72.579007 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -9.580 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: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -131.290152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.290152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.290152 (E_RNA) where: Base-Base interactions energy: -56.024 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.359 local terms energy: -74.907628 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -118.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843576 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -33.700 Base-Backbone interact. energy: -0.314 local terms energy: -49.778497 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -7.146 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -108.589063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.589063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.589063 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -29.400 Base-Backbone interact. energy: -0.111 local terms energy: -58.960777 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -86.307936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.307936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.307936 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -20.266 Base-Backbone interact. energy: -1.467 local terms energy: -50.668200 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -180.314646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.314646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.314646 (E_RNA) where: Base-Base interactions energy: -105.855 where: short stacking energy: -59.034 Base-Backbone interact. energy: -1.325 local terms energy: -73.134022 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -185.526343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.526343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.526343 (E_RNA) where: Base-Base interactions energy: -116.087 where: short stacking energy: -44.971 Base-Backbone interact. energy: 0.231 local terms energy: -69.670152 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -176.533452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.533452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.533452 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.420 local terms energy: -68.201280 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -147.478891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.478891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.478891 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.145 local terms energy: -65.352263 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -85.549615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.549615 (E_RNA) where: Base-Base interactions energy: -33.390 where: short stacking energy: -24.077 Base-Backbone interact. energy: -1.100 local terms energy: -51.059109 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -82.401930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.401930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.401930 (E_RNA) where: Base-Base interactions energy: -33.301 where: short stacking energy: -24.789 Base-Backbone interact. energy: 0.582 local terms energy: -49.682359 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -230.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993158 (E_RNA) where: Base-Base interactions energy: -145.059 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.559 local terms energy: -85.375322 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.702 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: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -214.215070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215070 (E_RNA) where: Base-Base interactions energy: -129.637 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.008 local terms energy: -84.569786 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -178.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.106295 (E_RNA) where: Base-Base interactions energy: -109.097 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.086 local terms energy: -68.923056 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -187.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.386989 (E_RNA) where: Base-Base interactions energy: -127.575 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.243 local terms energy: -59.569259 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -186.122175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.122175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.122175 (E_RNA) where: Base-Base interactions energy: -113.763 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.005 local terms energy: -72.354123 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -162.680317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.680317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.680317 (E_RNA) where: Base-Base interactions energy: -94.438 where: short stacking energy: -42.273 Base-Backbone interact. energy: 0.685 local terms energy: -68.926972 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -106.010917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.010917 (E_RNA) where: Base-Base interactions energy: -37.981 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.063 local terms energy: -67.966550 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -10.158 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: 8 Temperature: 1.300000 Total energy: -90.076873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.076873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.076873 (E_RNA) where: Base-Base interactions energy: -30.707 where: short stacking energy: -30.707 Base-Backbone interact. energy: -1.271 local terms energy: -58.098649 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.190 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -85.844637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.844637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.844637 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -22.820 Base-Backbone interact. energy: -0.337 local terms energy: -49.786613 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -240.090777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.090777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.090777 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.286 local terms energy: -85.611143 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -219.092599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.092599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092599 (E_RNA) where: Base-Base interactions energy: -125.151 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.028 local terms energy: -93.914056 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -20.837 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: 9 Temperature: 1.000000 Total energy: -181.611418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.611418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.611418 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.038 local terms energy: -82.724779 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -231.665209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.665209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665209 (E_RNA) where: Base-Base interactions energy: -153.374 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.195 local terms energy: -78.095905 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -16.991 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: 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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -182.026429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.026429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.026429 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.152 local terms energy: -78.548600 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.512 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: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -148.621623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.621623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.621623 (E_RNA) where: Base-Base interactions energy: -77.414 where: short stacking energy: -39.791 Base-Backbone interact. energy: -1.523 local terms energy: -69.685070 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -93.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.146763 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.564 local terms energy: -55.165857 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -94.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524935 (E_RNA) where: Base-Base interactions energy: -33.110 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.057 local terms energy: -61.357296 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -80.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.974543 (E_RNA) where: Base-Base interactions energy: -22.310 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.653 local terms energy: -58.011381 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -238.069912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.069912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.069912 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -70.015 Base-Backbone interact. energy: 0.020 local terms energy: -88.494629 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -220.599661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.599661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.599661 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.003 local terms energy: -82.265259 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -24.722 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -227.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.775406 (E_RNA) where: Base-Base interactions energy: -151.222 where: short stacking energy: -57.307 Base-Backbone interact. energy: 0.610 local terms energy: -77.164180 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.784 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -182.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948291 (E_RNA) where: Base-Base interactions energy: -106.496 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.045 local terms energy: -76.407155 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.465146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.465146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.465146 (E_RNA) where: Base-Base interactions energy: -119.046 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.273 local terms energy: -80.145996 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -138.342532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.342532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.342532 (E_RNA) where: Base-Base interactions energy: -78.075 where: short stacking energy: -40.930 Base-Backbone interact. energy: -0.007 local terms energy: -60.260910 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -84.763003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.763003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.763003 (E_RNA) where: Base-Base interactions energy: -23.720 where: short stacking energy: -23.720 Base-Backbone interact. energy: -0.203 local terms energy: -60.840730 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -95.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649359 (E_RNA) where: Base-Base interactions energy: -37.433 where: short stacking energy: -23.474 Base-Backbone interact. energy: -0.056 local terms energy: -58.160424 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -95.833373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.833373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.833373 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.206 local terms energy: -61.068860 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -11.377 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -235.963863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.963863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.963863 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -67.202 Base-Backbone interact. energy: 0.230 local terms energy: -88.790396 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.396 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -232.971486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.971486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971486 (E_RNA) where: Base-Base interactions energy: -150.486 where: short stacking energy: -58.558 Base-Backbone interact. energy: -0.304 local terms energy: -82.181292 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -15.871 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -210.836858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.836858 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.117 local terms energy: -84.193513 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -207.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.655954 (E_RNA) where: Base-Base interactions energy: -123.218 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.949 local terms energy: -83.488960 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.367 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -174.500472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.500472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.500472 (E_RNA) where: Base-Base interactions energy: -104.149 where: short stacking energy: -50.596 Base-Backbone interact. energy: 0.747 local terms energy: -71.098578 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -148.506663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.506663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.506663 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -38.953 Base-Backbone interact. energy: -0.178 local terms energy: -66.862967 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -8.655 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: 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: -86.378552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.378552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.378552 (E_RNA) where: Base-Base interactions energy: -37.678 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.298 local terms energy: -48.402136 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -80.098599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.098599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.098599 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.651 local terms energy: -52.915456 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -5.487 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -84.563366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.563366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.563366 (E_RNA) where: Base-Base interactions energy: -30.774 where: short stacking energy: -30.774 Base-Backbone interact. energy: -1.125 local terms energy: -52.664492 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -238.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.264372 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -66.760 Base-Backbone interact. energy: 2.475 local terms energy: -84.879717 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -229.324667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.324667 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.406 local terms energy: -68.887363 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -6.727 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -223.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152052 (E_RNA) where: Base-Base interactions energy: -132.021 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.070 local terms energy: -91.061133 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -191.942449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.942449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.942449 (E_RNA) where: Base-Base interactions energy: -117.735 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.117 local terms energy: -74.090355 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -17.079 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -158.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.235758 (E_RNA) where: Base-Base interactions energy: -88.654 where: short stacking energy: -42.800 Base-Backbone interact. energy: 0.021 local terms energy: -69.602853 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -153.217414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.217414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.217414 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -39.878 Base-Backbone interact. energy: -0.101 local terms energy: -73.863531 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -7.874 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: 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: -94.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.366419 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.059 local terms energy: -61.259005 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -88.016582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.016582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.016582 (E_RNA) where: Base-Base interactions energy: -31.358 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.132 local terms energy: -56.526024 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -103.131168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.131168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.131168 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.099 local terms energy: -66.300344 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -250.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.890015 (E_RNA) where: Base-Base interactions energy: -160.715 where: short stacking energy: -70.046 Base-Backbone interact. energy: 0.408 local terms energy: -90.582900 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -23.417 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -218.265980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.265980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.265980 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -64.964 Base-Backbone interact. energy: 0.506 local terms energy: -80.233161 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -222.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858103 (E_RNA) where: Base-Base interactions energy: -132.900 where: short stacking energy: -75.790 Base-Backbone interact. energy: -1.060 local terms energy: -88.898041 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -189.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.720346 (E_RNA) where: Base-Base interactions energy: -113.695 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.114 local terms energy: -75.911606 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -153.264301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.264301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.264301 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -40.183 Base-Backbone interact. energy: 0.787 local terms energy: -70.676404 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -102.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.973880 (E_RNA) where: Base-Base interactions energy: -43.479 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.110 local terms energy: -59.385135 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -120.430202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.430202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.430202 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -33.123 Base-Backbone interact. energy: 0.844 local terms energy: -70.151459 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -89.247666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.247666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.247666 (E_RNA) where: Base-Base interactions energy: -31.207 where: short stacking energy: -26.069 Base-Backbone interact. energy: 0.618 local terms energy: -58.658259 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -3.356 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -105.766926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.766926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766926 (E_RNA) where: Base-Base interactions energy: -52.795 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.327 local terms energy: -52.644914 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -85.734199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.734199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.734199 (E_RNA) where: Base-Base interactions energy: -39.234 where: short stacking energy: -26.784 Base-Backbone interact. energy: -0.308 local terms energy: -46.191617 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -252.283369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.283369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.283369 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.388 local terms energy: -84.495539 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.178 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -221.009925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.009925 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.027 local terms energy: -86.680055 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -214.115480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115480 (E_RNA) where: Base-Base interactions energy: -135.289 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.086 local terms energy: -78.740909 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -191.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.922230 (E_RNA) where: Base-Base interactions energy: -118.242 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.202 local terms energy: -73.477765 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.923 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -172.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.966929 (E_RNA) where: Base-Base interactions energy: -107.969 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.112 local terms energy: -64.886041 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -109.610907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.610907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.610907 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -40.274 Base-Backbone interact. energy: -1.065 local terms energy: -68.272087 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -10.035 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -110.215804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.215804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.215804 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.091 local terms energy: -62.246722 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -101.831836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831836 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -29.100 Base-Backbone interact. energy: 0.432 local terms energy: -57.453869 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -8.875 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -82.127746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.127746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.127746 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.378 local terms energy: -51.191312 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -85.804547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.804547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.804547 (E_RNA) where: Base-Base interactions energy: -24.350 where: short stacking energy: -23.982 Base-Backbone interact. energy: -0.180 local terms energy: -61.273952 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.970 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: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -245.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.503495 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -63.979 Base-Backbone interact. energy: 0.060 local terms energy: -83.540810 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -226.717190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.717190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.717190 (E_RNA) where: Base-Base interactions energy: -137.284 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.090 local terms energy: -89.343060 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -217.971819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971819 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.031 local terms energy: -79.236361 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -183.939043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.939043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.939043 (E_RNA) where: Base-Base interactions energy: -105.293 where: short stacking energy: -59.077 Base-Backbone interact. energy: -0.058 local terms energy: -78.588392 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -14.832 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -174.243894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.243894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.243894 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -49.499 Base-Backbone interact. energy: 0.623 local terms energy: -71.963593 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -11.380 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -124.284643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.284643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.284643 (E_RNA) where: Base-Base interactions energy: -53.655 where: short stacking energy: -32.816 Base-Backbone interact. energy: 0.021 local terms energy: -70.651009 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -96.838933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.838933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.838933 (E_RNA) where: Base-Base interactions energy: -36.674 where: short stacking energy: -26.419 Base-Backbone interact. energy: -0.205 local terms energy: -59.960227 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -102.056881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.056881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.056881 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -23.426 Base-Backbone interact. energy: -0.377 local terms energy: -56.231117 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -81.643884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.643884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.643884 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -24.666 Base-Backbone interact. energy: -1.287 local terms energy: -49.240346 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -9.324 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -78.469206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.469206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.469206 (E_RNA) where: Base-Base interactions energy: -19.542 where: short stacking energy: -16.025 Base-Backbone interact. energy: -0.202 local terms energy: -58.725460 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -251.273499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.273499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.273499 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.071 local terms energy: -86.743622 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -16.029 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -226.534966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.534966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.534966 (E_RNA) where: Base-Base interactions energy: -148.345 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.265 local terms energy: -77.924228 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -230.312960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.312960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.312960 (E_RNA) where: Base-Base interactions energy: -139.530 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.126 local terms energy: -90.656955 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -195.705793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.705793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.705793 (E_RNA) where: Base-Base interactions energy: -124.337 where: short stacking energy: -53.499 Base-Backbone interact. energy: 0.120 local terms energy: -71.489438 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -164.326967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.326967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.326967 (E_RNA) where: Base-Base interactions energy: -87.137 where: short stacking energy: -49.832 Base-Backbone interact. energy: -0.254 local terms energy: -76.935735 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -107.270913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.270913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.270913 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.087 local terms energy: -61.616727 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -104.664682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.664682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.664682 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -19.964 Base-Backbone interact. energy: -0.830 local terms energy: -56.112451 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: 2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -147.119192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.119192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.119192 (E_RNA) where: Base-Base interactions energy: -91.416 where: short stacking energy: -41.831 Base-Backbone interact. energy: 0.681 local terms energy: -56.384788 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -92.477612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.477612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.477612 (E_RNA) where: Base-Base interactions energy: -45.142 where: short stacking energy: -33.230 Base-Backbone interact. energy: 0.776 local terms energy: -48.111875 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -89.880043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.880043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.880043 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.074 local terms energy: -55.931896 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -4.315 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: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -248.360051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360051 (E_RNA) where: Base-Base interactions energy: -167.796 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.532 local terms energy: -80.032071 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -244.165446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.165446 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.005 local terms energy: -88.054011 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.606 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -215.480166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.480166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.480166 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.210 local terms energy: -80.139564 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -185.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.076466 (E_RNA) where: Base-Base interactions energy: -106.610 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.920 local terms energy: -77.545823 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -209.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975901 (E_RNA) where: Base-Base interactions energy: -128.748 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.210 local terms energy: -81.017765 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -132.520204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.520204 (E_RNA) where: Base-Base interactions energy: -71.348 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.200 local terms energy: -60.972380 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -117.779664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.779664 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -31.577 Base-Backbone interact. energy: -0.171 local terms energy: -66.206180 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -10.019 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -88.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.086830 (E_RNA) where: Base-Base interactions energy: -25.074 where: short stacking energy: -24.129 Base-Backbone interact. energy: 0.734 local terms energy: -63.746021 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -131.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.858049 (E_RNA) where: Base-Base interactions energy: -74.544 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.401 local terms energy: -56.913536 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -5.120 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -85.985604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.985604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.985604 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -21.674 Base-Backbone interact. energy: -0.157 local terms energy: -52.187394 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -8.667 flat angles P-C4'-P energy: -10.190 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: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -255.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.348458 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.074 local terms energy: -87.147639 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -12.911 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -222.540268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540268 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.416 local terms energy: -82.642675 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -17.142 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -218.453160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453160 (E_RNA) where: Base-Base interactions energy: -138.536 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.081 local terms energy: -79.836206 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -157.942293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.942293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.942293 (E_RNA) where: Base-Base interactions energy: -88.962 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.588 local terms energy: -68.392362 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -192.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.299115 (E_RNA) where: Base-Base interactions energy: -116.143 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.038 local terms energy: -76.118611 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -4.271 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -183.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.389382 (E_RNA) where: Base-Base interactions energy: -107.420 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.376 local terms energy: -75.593286 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.475 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -105.517553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517553 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.272 local terms energy: -58.338336 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -86.733829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.733829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.733829 (E_RNA) where: Base-Base interactions energy: -31.313 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.088 local terms energy: -55.332752 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -81.657927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.657927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.657927 (E_RNA) where: Base-Base interactions energy: -19.936 where: short stacking energy: -19.948 Base-Backbone interact. energy: 0.017 local terms energy: -61.739290 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.332 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -74.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.851247 (E_RNA) where: Base-Base interactions energy: -30.363 where: short stacking energy: -21.325 Base-Backbone interact. energy: -0.277 local terms energy: -44.211334 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -253.183641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.183641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.183641 (E_RNA) where: Base-Base interactions energy: -168.594 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.430 local terms energy: -84.159409 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -18.230 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -228.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.883358 (E_RNA) where: Base-Base interactions energy: -156.375 where: short stacking energy: -68.222 Base-Backbone interact. energy: -0.042 local terms energy: -72.466769 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -200.662042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.662042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.662042 (E_RNA) where: Base-Base interactions energy: -122.497 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.275 local terms energy: -77.890204 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -10.712 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -184.375422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.375422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.375422 (E_RNA) where: Base-Base interactions energy: -103.758 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.308 local terms energy: -80.309906 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -15.225 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -154.564612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.564612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.564612 (E_RNA) where: Base-Base interactions energy: -85.488 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.039 local terms energy: -69.038491 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -10.532 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -201.462077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.462077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462077 (E_RNA) where: Base-Base interactions energy: -115.524 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.019 local terms energy: -85.918854 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -132.817443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.817443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.817443 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.132 local terms energy: -50.845332 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -86.114949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.114949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.114949 (E_RNA) where: Base-Base interactions energy: -24.261 where: short stacking energy: -22.653 Base-Backbone interact. energy: -0.818 local terms energy: -61.036160 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -86.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.839444 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -33.612 Base-Backbone interact. energy: -0.108 local terms energy: -52.287902 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -83.419904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.419904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.419904 (E_RNA) where: Base-Base interactions energy: -36.350 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.199 local terms energy: -46.870474 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -250.458249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.458249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.458249 (E_RNA) where: Base-Base interactions energy: -167.497 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.524 local terms energy: -82.437131 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -22.683 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -220.791321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.791321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.791321 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -57.620 Base-Backbone interact. energy: -0.020 local terms energy: -87.828972 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -203.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.941093 (E_RNA) where: Base-Base interactions energy: -117.682 where: short stacking energy: -58.623 Base-Backbone interact. energy: 1.240 local terms energy: -87.499079 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -174.725177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.725177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.725177 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.070 local terms energy: -71.102103 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -5.299 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -186.768614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.768614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.768614 (E_RNA) where: Base-Base interactions energy: -109.130 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.390 local terms energy: -77.249233 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -165.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.864656 (E_RNA) where: Base-Base interactions energy: -87.356 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.035 local terms energy: -78.474535 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -164.506439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.506439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.506439 (E_RNA) where: Base-Base interactions energy: -96.358 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.188 local terms energy: -67.960523 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -10.335 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -91.468112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468112 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.197 local terms energy: -60.468231 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -87.885089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.885089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.885089 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.861 local terms energy: -51.168246 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -7.109 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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -76.813477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.813477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.813477 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.300 local terms energy: -46.533960 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -249.280797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280797 (E_RNA) where: Base-Base interactions energy: -159.718 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.248 local terms energy: -89.315275 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -23.044 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -208.569661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569661 (E_RNA) where: Base-Base interactions energy: -123.020 where: short stacking energy: -61.815 Base-Backbone interact. energy: 0.493 local terms energy: -86.043393 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -219.439636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.439636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.439636 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -70.262 Base-Backbone interact. energy: -0.063 local terms energy: -83.269112 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -209.235489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.235489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.235489 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.016 local terms energy: -85.294440 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -195.317622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.317622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.317622 (E_RNA) where: Base-Base interactions energy: -112.822 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.041 local terms energy: -82.454800 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -152.197541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.197541 (E_RNA) where: Base-Base interactions energy: -95.101 where: short stacking energy: -46.643 Base-Backbone interact. energy: -0.499 local terms energy: -56.597149 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -146.457687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457687 (E_RNA) where: Base-Base interactions energy: -78.706 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.148 local terms energy: -67.603416 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -97.341853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.341853 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -28.383 Base-Backbone interact. energy: -0.146 local terms energy: -62.852881 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -91.590261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.590261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.590261 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.021 local terms energy: -61.495840 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.275606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.275606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.275606 (E_RNA) where: Base-Base interactions energy: -29.598 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.087 local terms energy: -50.590134 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: 3.830 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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -248.474840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.474840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.474840 (E_RNA) where: Base-Base interactions energy: -160.731 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.271 local terms energy: -87.472666 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -213.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.189053 (E_RNA) where: Base-Base interactions energy: -129.931 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.026 local terms energy: -83.231669 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -212.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.117641 (E_RNA) where: Base-Base interactions energy: -134.953 where: short stacking energy: -70.799 Base-Backbone interact. energy: 1.168 local terms energy: -78.332337 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -186.385097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.385097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.385097 (E_RNA) where: Base-Base interactions energy: -109.581 where: short stacking energy: -59.612 Base-Backbone interact. energy: 0.513 local terms energy: -77.317012 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -174.852018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.852018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.852018 (E_RNA) where: Base-Base interactions energy: -111.993 where: short stacking energy: -45.795 Base-Backbone interact. energy: 1.694 local terms energy: -64.553652 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -9.938 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -167.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.415575 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -38.688 Base-Backbone interact. energy: 1.425 local terms energy: -70.048215 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.976 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -156.157017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.157017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.157017 (E_RNA) where: Base-Base interactions energy: -84.995 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.175 local terms energy: -70.986622 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -6.142 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -101.973825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.973825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.973825 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.101 local terms energy: -63.548683 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -86.087688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.087688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.087688 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.461 local terms energy: -54.689234 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -6.583 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -83.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.801413 (E_RNA) where: Base-Base interactions energy: -26.327 where: short stacking energy: -26.526 Base-Backbone interact. energy: 0.785 local terms energy: -58.259907 where: bonds (distance) C4'-P energy: -8.306 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -251.765125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.765125 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.203 local terms energy: -82.795720 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -19.065 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -226.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.213728 (E_RNA) where: Base-Base interactions energy: -140.555 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.124 local terms energy: -85.534984 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -211.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.169352 (E_RNA) where: Base-Base interactions energy: -126.049 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.002 local terms energy: -85.118537 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.492 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -202.909678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909678 (E_RNA) where: Base-Base interactions energy: -122.105 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.863 local terms energy: -79.942562 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -18.219 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -170.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878900 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.620 local terms energy: -65.991656 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -14.755 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -172.430975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.430975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.430975 (E_RNA) where: Base-Base interactions energy: -98.968 where: short stacking energy: -40.089 Base-Backbone interact. energy: -1.052 local terms energy: -72.411363 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -172.300644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.300644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.300644 (E_RNA) where: Base-Base interactions energy: -92.284 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.605 local terms energy: -79.411893 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -100.420697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420697 (E_RNA) where: Base-Base interactions energy: -42.117 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.213 local terms energy: -58.091551 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -12.557 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -89.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.844061 (E_RNA) where: Base-Base interactions energy: -29.815 where: short stacking energy: -29.815 Base-Backbone interact. energy: 2.301 local terms energy: -62.329889 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -84.502275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.502275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.502275 (E_RNA) where: Base-Base interactions energy: -29.419 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.191 local terms energy: -54.891512 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -251.760405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.760405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.760405 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.139 local terms energy: -82.140052 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -213.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.491762 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -61.303 Base-Backbone interact. energy: 0.881 local terms energy: -83.761566 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -8.679 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -196.933452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.933452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.933452 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.064 local terms energy: -75.707043 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -204.829272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829272 (E_RNA) where: Base-Base interactions energy: -127.016 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.047 local terms energy: -77.766902 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -165.568451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.568451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.568451 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.130 local terms energy: -69.301982 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -16.329 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -181.163743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.163743 (E_RNA) where: Base-Base interactions energy: -106.424 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.107 local terms energy: -74.632730 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -94.825800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.825800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.825800 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.439 local terms energy: -54.351584 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -0.272 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -129.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.827210 (E_RNA) where: Base-Base interactions energy: -65.053 where: short stacking energy: -32.423 Base-Backbone interact. energy: 0.819 local terms energy: -65.592506 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -8.527 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -78.827729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.827729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.827729 (E_RNA) where: Base-Base interactions energy: -25.380 where: short stacking energy: -21.761 Base-Backbone interact. energy: 1.927 local terms energy: -55.374700 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -91.150632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.150632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.150632 (E_RNA) where: Base-Base interactions energy: -32.743 where: short stacking energy: -24.612 Base-Backbone interact. energy: 0.038 local terms energy: -58.446133 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -3.098 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -253.552634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.552634 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.932 local terms energy: -85.916593 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -227.063987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.063987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.063987 (E_RNA) where: Base-Base interactions energy: -137.627 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.001 local terms energy: -89.435669 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -205.062372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.062372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.062372 (E_RNA) where: Base-Base interactions energy: -132.782 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.328 local terms energy: -71.951742 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -9.217 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -169.600262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.600262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.600262 (E_RNA) where: Base-Base interactions energy: -98.049 where: short stacking energy: -46.587 Base-Backbone interact. energy: -0.106 local terms energy: -71.444942 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -197.761413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.761413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.761413 (E_RNA) where: Base-Base interactions energy: -112.964 where: short stacking energy: -61.778 Base-Backbone interact. energy: -0.036 local terms energy: -84.761738 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -19.874 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -184.586990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.586990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.586990 (E_RNA) where: Base-Base interactions energy: -117.272 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.375 local terms energy: -66.940228 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -7.020 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -97.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.324376 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -39.040 Base-Backbone interact. energy: 0.013 local terms energy: -58.297143 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -7.080 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -91.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.873100 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.156 local terms energy: -60.464699 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -84.757027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.757027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.757027 (E_RNA) where: Base-Base interactions energy: -29.419 where: short stacking energy: -25.298 Base-Backbone interact. energy: 2.534 local terms energy: -57.871147 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -90.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.821650 (E_RNA) where: Base-Base interactions energy: -28.797 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.102 local terms energy: -61.922246 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -6.360 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -231.959551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.959551 (E_RNA) where: Base-Base interactions energy: -137.517 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.010 local terms energy: -94.432925 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -241.940490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.940490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.940490 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.132 local terms energy: -81.060992 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -188.449843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.449843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.449843 (E_RNA) where: Base-Base interactions energy: -112.277 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.678 local terms energy: -75.495384 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -215.704759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.704759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.704759 (E_RNA) where: Base-Base interactions energy: -127.711 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.001 local terms energy: -87.992717 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -25.352 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -181.181891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.181891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181891 (E_RNA) where: Base-Base interactions energy: -102.247 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.174 local terms energy: -78.761579 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -184.626198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.626198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.626198 (E_RNA) where: Base-Base interactions energy: -107.835 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.298 local terms energy: -76.492745 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -15.068 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -100.992537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.992537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.992537 (E_RNA) where: Base-Base interactions energy: -46.476 where: short stacking energy: -28.978 Base-Backbone interact. energy: 0.292 local terms energy: -54.809128 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -100.926097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.926097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.926097 (E_RNA) where: Base-Base interactions energy: -32.825 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.053 local terms energy: -68.048078 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -9.333 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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -82.840925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.840925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.840925 (E_RNA) where: Base-Base interactions energy: -32.255 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.174 local terms energy: -50.411756 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -0.667 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -83.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.682778 (E_RNA) where: Base-Base interactions energy: -28.633 where: short stacking energy: -24.480 Base-Backbone interact. energy: -0.405 local terms energy: -54.644395 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -238.408541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.408541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.408541 (E_RNA) where: Base-Base interactions energy: -149.638 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.046 local terms energy: -88.724228 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -25.010 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -254.809621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.809621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.809621 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.436 local terms energy: -80.187462 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -6.532 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -205.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.803684 (E_RNA) where: Base-Base interactions energy: -125.350 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.107 local terms energy: -80.346645 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -9.718 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -214.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808287 (E_RNA) where: Base-Base interactions energy: -128.741 where: short stacking energy: -65.279 Base-Backbone interact. energy: -0.127 local terms energy: -85.940335 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -170.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.023948 (E_RNA) where: Base-Base interactions energy: -104.185 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.344 local terms energy: -65.495488 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -10.731 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -185.208589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.208589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.208589 (E_RNA) where: Base-Base interactions energy: -119.644 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.098 local terms energy: -65.467096 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.282646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.282646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.282646 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -18.713 Base-Backbone interact. energy: -0.418 local terms energy: -51.795756 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -93.143521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.143521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.143521 (E_RNA) where: Base-Base interactions energy: -38.812 where: short stacking energy: -17.997 Base-Backbone interact. energy: -0.581 local terms energy: -53.751254 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -8.272 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -91.270785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.270785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.270785 (E_RNA) where: Base-Base interactions energy: -37.431 where: short stacking energy: -35.531 Base-Backbone interact. energy: 1.618 local terms energy: -55.457608 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -11.440 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -81.152105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.152105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.152105 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.094 local terms energy: -51.304779 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -259.295726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.295726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.295726 (E_RNA) where: Base-Base interactions energy: -179.068 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.275 local terms energy: -79.953060 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -217.000360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.000360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000360 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.126 local terms energy: -82.005855 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -207.775451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.775451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775451 (E_RNA) where: Base-Base interactions energy: -123.162 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.105 local terms energy: -84.508217 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -201.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.967765 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.415 local terms energy: -85.041175 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -184.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566929 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -61.139 Base-Backbone interact. energy: 0.447 local terms energy: -71.663776 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -106.056586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.056586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.056586 (E_RNA) where: Base-Base interactions energy: -49.719 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.820 local terms energy: -55.517314 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -11.477 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -95.398483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.398483 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.505 local terms energy: -53.176897 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -137.582539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.582539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.582539 (E_RNA) where: Base-Base interactions energy: -83.831 where: short stacking energy: -35.011 Base-Backbone interact. energy: -0.065 local terms energy: -53.686877 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -96.366905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.366905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366905 (E_RNA) where: Base-Base interactions energy: -38.413 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.123 local terms energy: -57.830578 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -6.934 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -87.447447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.447447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.447447 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -24.322 Base-Backbone interact. energy: 1.234 local terms energy: -62.848809 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -254.253030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.253030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.253030 (E_RNA) where: Base-Base interactions energy: -167.612 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.226 local terms energy: -86.414374 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -226.332176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.332176 (E_RNA) where: Base-Base interactions energy: -136.240 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.081 local terms energy: -90.010890 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -203.369671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.369671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.369671 (E_RNA) where: Base-Base interactions energy: -130.244 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.251 local terms energy: -72.874706 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -16.975 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -194.921119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.921119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921119 (E_RNA) where: Base-Base interactions energy: -115.808 where: short stacking energy: -64.868 Base-Backbone interact. energy: 0.735 local terms energy: -79.848294 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -199.001320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.001320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.001320 (E_RNA) where: Base-Base interactions energy: -121.507 where: short stacking energy: -61.613 Base-Backbone interact. energy: 0.086 local terms energy: -77.580005 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -7.628 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -94.486100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486100 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -30.930 Base-Backbone interact. energy: -1.000 local terms energy: -59.307900 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -3.067 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -123.443734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.443734 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.312 local terms energy: -57.711124 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -152.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.200628 (E_RNA) where: Base-Base interactions energy: -88.106 where: short stacking energy: -37.798 Base-Backbone interact. energy: -0.164 local terms energy: -63.930901 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.742 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -81.467806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467806 (E_RNA) where: Base-Base interactions energy: -30.255 where: short stacking energy: -27.228 Base-Backbone interact. energy: 0.179 local terms energy: -51.392212 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -85.104746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.104746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.104746 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -18.621 Base-Backbone interact. energy: -0.183 local terms energy: -55.193661 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -247.970400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.970400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.970400 (E_RNA) where: Base-Base interactions energy: -166.016 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.186 local terms energy: -81.767828 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -21.753 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -228.967602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.967602 (E_RNA) where: Base-Base interactions energy: -146.371 where: short stacking energy: -73.656 Base-Backbone interact. energy: -0.275 local terms energy: -82.321756 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.653 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -196.021364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.021364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.021364 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.066 local terms energy: -77.208518 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -174.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.151508 (E_RNA) where: Base-Base interactions energy: -102.596 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.253 local terms energy: -71.302334 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -189.117502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.117502 (E_RNA) where: Base-Base interactions energy: -122.109 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.308 local terms energy: -66.700378 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -115.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.137039 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.154 local terms energy: -61.559197 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -142.896330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.896330 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -34.241 Base-Backbone interact. energy: 0.637 local terms energy: -74.016180 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.795 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -132.631474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.631474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.631474 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.404 local terms energy: -58.108758 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -86.906079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.906079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.906079 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.503 local terms energy: -46.825354 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -95.873905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.873905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.873905 (E_RNA) where: Base-Base interactions energy: -36.100 where: short stacking energy: -30.931 Base-Backbone interact. energy: 0.220 local terms energy: -59.993856 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -245.513903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513903 (E_RNA) where: Base-Base interactions energy: -164.445 where: short stacking energy: -63.609 Base-Backbone interact. energy: -0.579 local terms energy: -80.489457 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -21.169 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -213.226435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.226435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.226435 (E_RNA) where: Base-Base interactions energy: -132.187 where: short stacking energy: -68.184 Base-Backbone interact. energy: 0.312 local terms energy: -81.351161 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -199.580936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580936 (E_RNA) where: Base-Base interactions energy: -123.693 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.288 local terms energy: -75.600386 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.923 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -197.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953319 (E_RNA) where: Base-Base interactions energy: -116.810 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.182 local terms energy: -80.961514 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -172.444821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.444821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.444821 (E_RNA) where: Base-Base interactions energy: -101.582 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.190 local terms energy: -70.672222 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -167.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.760383 (E_RNA) where: Base-Base interactions energy: -91.904 where: short stacking energy: -53.967 Base-Backbone interact. energy: 0.202 local terms energy: -76.058144 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -97.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.374784 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.200 local terms energy: -66.616197 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -12.170 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -107.584350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.584350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.584350 (E_RNA) where: Base-Base interactions energy: -56.639 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.083 local terms energy: -50.862237 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -88.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.729971 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.442 local terms energy: -51.301352 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -7.342 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -89.003936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.003936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.003936 (E_RNA) where: Base-Base interactions energy: -36.345 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.477 local terms energy: -52.182163 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: 4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -219.691767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.691767 (E_RNA) where: Base-Base interactions energy: -132.990 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.008 local terms energy: -86.693740 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -18.589 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -245.744623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.744623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.744623 (E_RNA) where: Base-Base interactions energy: -162.863 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.205 local terms energy: -82.677192 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -20.438 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -211.322224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322224 (E_RNA) where: Base-Base interactions energy: -135.854 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.034 local terms energy: -75.434090 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -26.286 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -195.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671865 (E_RNA) where: Base-Base interactions energy: -117.822 where: short stacking energy: -47.721 Base-Backbone interact. energy: 0.409 local terms energy: -78.258975 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -185.688384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.688384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.688384 (E_RNA) where: Base-Base interactions energy: -106.555 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.101 local terms energy: -79.033044 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -10.354 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -178.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.664902 (E_RNA) where: Base-Base interactions energy: -95.140 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.866 local terms energy: -82.658649 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -107.982835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.982835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982835 (E_RNA) where: Base-Base interactions energy: -51.586 where: short stacking energy: -34.581 Base-Backbone interact. energy: 0.103 local terms energy: -56.499418 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -88.850974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.850974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.850974 (E_RNA) where: Base-Base interactions energy: -30.711 where: short stacking energy: -27.430 Base-Backbone interact. energy: 1.197 local terms energy: -59.337327 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -2.573 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -102.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.735449 (E_RNA) where: Base-Base interactions energy: -42.722 where: short stacking energy: -38.624 Base-Backbone interact. energy: 2.526 local terms energy: -62.539089 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -83.088576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.088576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.088576 (E_RNA) where: Base-Base interactions energy: -32.290 where: short stacking energy: -17.647 Base-Backbone interact. energy: -0.302 local terms energy: -50.496983 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -227.980978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.980978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.980978 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.046 local terms energy: -90.852283 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -23.701 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -248.848703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.848703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.848703 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -64.957 Base-Backbone interact. energy: 1.357 local terms energy: -88.351821 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -13.493 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -210.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.157228 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -54.191 Base-Backbone interact. energy: 0.450 local terms energy: -79.162585 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -15.194 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -180.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.797752 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.375 local terms energy: -66.324303 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -13.298 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -194.000022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.000022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.000022 (E_RNA) where: Base-Base interactions energy: -114.386 where: short stacking energy: -49.906 Base-Backbone interact. energy: -0.367 local terms energy: -79.246804 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -18.727 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -170.187717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.187717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.187717 (E_RNA) where: Base-Base interactions energy: -94.499 where: short stacking energy: -46.239 Base-Backbone interact. energy: -0.248 local terms energy: -75.439938 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -109.794317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.794317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.794317 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.050 local terms energy: -58.559344 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -100.862779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.862779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.862779 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.027 local terms energy: -60.492643 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -7.554 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -84.936543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936543 (E_RNA) where: Base-Base interactions energy: -25.484 where: short stacking energy: -25.484 Base-Backbone interact. energy: -0.207 local terms energy: -59.245763 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -0.533 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -85.410859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.410859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.410859 (E_RNA) where: Base-Base interactions energy: -35.288 where: short stacking energy: -16.138 Base-Backbone interact. energy: 2.203 local terms energy: -52.325793 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -258.352885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.352885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.352885 (E_RNA) where: Base-Base interactions energy: -173.278 where: short stacking energy: -66.176 Base-Backbone interact. energy: -1.068 local terms energy: -84.006739 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -21.826 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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -221.758716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758716 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.013 local terms energy: -88.905729 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -212.137587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.137587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.137587 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.003 local terms energy: -83.175214 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -207.551768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.551768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.551768 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.127 local terms energy: -81.277187 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -14.217 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -178.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.325957 (E_RNA) where: Base-Base interactions energy: -96.999 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.837 local terms energy: -80.489619 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -160.691247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.691247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.691247 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -43.634 Base-Backbone interact. energy: -1.036 local terms energy: -73.840136 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -8.984 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -115.479271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.479271 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.359 local terms energy: -61.915101 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -98.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.993468 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -32.498 Base-Backbone interact. energy: 0.556 local terms energy: -58.570045 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -86.848867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848867 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.143 local terms energy: -43.437918 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -83.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.895167 (E_RNA) where: Base-Base interactions energy: -29.691 where: short stacking energy: -14.349 Base-Backbone interact. energy: -0.540 local terms energy: -53.664406 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -255.181524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.181524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.181524 (E_RNA) where: Base-Base interactions energy: -165.659 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.123 local terms energy: -89.399427 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -220.279110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.279110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.279110 (E_RNA) where: Base-Base interactions energy: -132.214 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.172 local terms energy: -87.893277 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -210.211582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.211582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.211582 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.044 local terms energy: -83.804061 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -19.425 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -190.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598596 (E_RNA) where: Base-Base interactions energy: -112.492 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.091 local terms energy: -78.015550 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -204.479930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.479930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.479930 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -47.528 Base-Backbone interact. energy: -0.143 local terms energy: -72.014031 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -16.076 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -157.040301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.040301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.040301 (E_RNA) where: Base-Base interactions energy: -85.562 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.001 local terms energy: -71.476897 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -108.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.812573 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -36.990 Base-Backbone interact. energy: 0.620 local terms energy: -64.137127 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -113.785541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.785541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.785541 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -25.867 Base-Backbone interact. energy: 0.228 local terms energy: -55.366936 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -82.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.036535 (E_RNA) where: Base-Base interactions energy: -27.589 where: short stacking energy: -26.800 Base-Backbone interact. energy: 0.218 local terms energy: -54.665692 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -89.149306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149306 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -16.939 Base-Backbone interact. energy: -1.095 local terms energy: -53.533047 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -4.426 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -248.568036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.568036 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.155 local terms energy: -87.812986 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -12.387 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -232.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.439857 (E_RNA) where: Base-Base interactions energy: -142.137 where: short stacking energy: -69.441 Base-Backbone interact. energy: 1.411 local terms energy: -91.713774 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -215.060115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.060115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.060115 (E_RNA) where: Base-Base interactions energy: -128.818 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.089 local terms energy: -86.153369 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.629 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -206.890883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.890883 (E_RNA) where: Base-Base interactions energy: -122.424 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.025 local terms energy: -84.441952 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -165.989781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.989781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.989781 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.012 local terms energy: -76.703988 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -13.183 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -199.086993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.086993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086993 (E_RNA) where: Base-Base interactions energy: -125.013 where: short stacking energy: -59.752 Base-Backbone interact. energy: 0.060 local terms energy: -74.133878 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -15.566 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -103.288744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.288744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.288744 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -23.696 Base-Backbone interact. energy: -0.239 local terms energy: -60.774153 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -94.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.661759 (E_RNA) where: Base-Base interactions energy: -33.598 where: short stacking energy: -19.472 Base-Backbone interact. energy: -0.811 local terms energy: -60.253577 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -103.540808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.540808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.540808 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -37.137 Base-Backbone interact. energy: 0.061 local terms energy: -63.461283 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -4.896 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -84.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.447034 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.127 local terms energy: -51.917881 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -12.990 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -235.851100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851100 (E_RNA) where: Base-Base interactions energy: -154.274 where: short stacking energy: -65.550 Base-Backbone interact. energy: -1.336 local terms energy: -80.240906 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -21.056 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -231.823750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823750 (E_RNA) where: Base-Base interactions energy: -141.469 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.676 local terms energy: -89.678732 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -223.823490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823490 (E_RNA) where: Base-Base interactions energy: -140.915 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.035 local terms energy: -82.874120 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -18.827 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -194.443547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.443547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.443547 (E_RNA) where: Base-Base interactions energy: -112.314 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.053 local terms energy: -82.076376 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.063 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -160.915011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.915011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.915011 (E_RNA) where: Base-Base interactions energy: -88.474 where: short stacking energy: -48.861 Base-Backbone interact. energy: 0.161 local terms energy: -72.602292 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.113 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -176.678155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.678155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.678155 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.350 local terms energy: -68.033908 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -88.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.821158 (E_RNA) where: Base-Base interactions energy: -29.236 where: short stacking energy: -25.661 Base-Backbone interact. energy: -0.294 local terms energy: -59.290579 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.479 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -102.034995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.034995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.034995 (E_RNA) where: Base-Base interactions energy: -39.694 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.042 local terms energy: -62.299338 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -13.970 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -86.747554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.747554 (E_RNA) where: Base-Base interactions energy: -28.617 where: short stacking energy: -21.120 Base-Backbone interact. energy: -0.067 local terms energy: -58.062928 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -84.552940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.552940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.552940 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.193 local terms energy: -53.107246 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -1.817 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -231.509425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.509425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.509425 (E_RNA) where: Base-Base interactions energy: -142.632 where: short stacking energy: -80.259 Base-Backbone interact. energy: 2.377 local terms energy: -91.253683 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.341 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -237.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.444205 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.082 local terms energy: -65.628403 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -222.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.028816 (E_RNA) where: Base-Base interactions energy: -145.364 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.268 local terms energy: -76.397261 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -18.937 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: 38 Temperature: 1.050000 Total energy: -195.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.576626 (E_RNA) where: Base-Base interactions energy: -118.180 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.043 local terms energy: -77.353357 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -173.608953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.608953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.608953 (E_RNA) where: Base-Base interactions energy: -94.869 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.637 local terms energy: -78.103406 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -150.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.040761 (E_RNA) where: Base-Base interactions energy: -79.563 where: short stacking energy: -40.243 Base-Backbone interact. energy: 0.214 local terms energy: -70.691676 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -10.726 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -114.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.337061 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -35.126 Base-Backbone interact. energy: -1.055 local terms energy: -73.182979 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.642302 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -20.743 Base-Backbone interact. energy: -0.311 local terms energy: -55.539099 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -94.431442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.431442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.431442 (E_RNA) where: Base-Base interactions energy: -29.991 where: short stacking energy: -25.807 Base-Backbone interact. energy: 0.363 local terms energy: -64.803084 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -9.270 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -80.216089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.216089 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -26.285 Base-Backbone interact. energy: -1.008 local terms energy: -42.702216 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: 0.949 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -234.658989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.658989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.658989 (E_RNA) where: Base-Base interactions energy: -145.055 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.607 local terms energy: -88.996762 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -260.152777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.152777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.152777 (E_RNA) where: Base-Base interactions energy: -178.598 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.293 local terms energy: -81.262302 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -16.166 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -226.778593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.778593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.778593 (E_RNA) where: Base-Base interactions energy: -140.697 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.114 local terms energy: -85.967094 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -199.189193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.189193 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.382 local terms energy: -71.939594 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -185.386761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.386761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386761 (E_RNA) where: Base-Base interactions energy: -122.413 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.197 local terms energy: -62.777008 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -15.155 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -171.739088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.739088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.739088 (E_RNA) where: Base-Base interactions energy: -105.293 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.442 local terms energy: -66.003703 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -106.583834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.583834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.583834 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.764 local terms energy: -52.416909 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -103.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.231434 (E_RNA) where: Base-Base interactions energy: -47.199 where: short stacking energy: -19.882 Base-Backbone interact. energy: -0.647 local terms energy: -55.385359 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -84.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.763963 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -17.968 Base-Backbone interact. energy: 0.336 local terms energy: -56.326518 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -90.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.203240 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -21.189 Base-Backbone interact. energy: -0.333 local terms energy: -51.056344 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -4.905 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -256.497350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.497350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.497350 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -61.138 Base-Backbone interact. energy: 0.526 local terms energy: -87.070823 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -244.422435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.422435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422435 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.106 local terms energy: -88.510737 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.944 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -212.312364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.312364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312364 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.025 local terms energy: -81.065112 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -8.942 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -194.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022907 (E_RNA) where: Base-Base interactions energy: -107.983 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.086 local terms energy: -85.954586 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -164.328924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.328924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.328924 (E_RNA) where: Base-Base interactions energy: -85.980 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.403 local terms energy: -77.946650 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -152.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.143321 (E_RNA) where: Base-Base interactions energy: -82.667 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.945 local terms energy: -68.530609 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -93.247028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.247028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.247028 (E_RNA) where: Base-Base interactions energy: -34.890 where: short stacking energy: -33.637 Base-Backbone interact. energy: 0.461 local terms energy: -58.818194 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -7.782 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -93.780257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.780257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.780257 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -28.480 Base-Backbone interact. energy: 0.041 local terms energy: -58.829452 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -85.080508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.080508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.080508 (E_RNA) where: Base-Base interactions energy: -37.900 where: short stacking energy: -17.283 Base-Backbone interact. energy: -1.572 local terms energy: -45.609099 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -91.965287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.965287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.965287 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.984 local terms energy: -57.288811 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -260.460215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.460215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.460215 (E_RNA) where: Base-Base interactions energy: -175.321 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.124 local terms energy: -85.015348 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -232.058945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.058945 (E_RNA) where: Base-Base interactions energy: -149.967 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.002 local terms energy: -82.089657 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.187 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -218.722750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722750 (E_RNA) where: Base-Base interactions energy: -135.070 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.685 local terms energy: -82.967135 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -207.642598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.642598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.642598 (E_RNA) where: Base-Base interactions energy: -122.756 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.107 local terms energy: -84.779008 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -164.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.700416 (E_RNA) where: Base-Base interactions energy: -100.807 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.684 local terms energy: -63.209900 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -149.136974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.136974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.136974 (E_RNA) where: Base-Base interactions energy: -80.825 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.319 local terms energy: -67.992877 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.863 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -98.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652615 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.189 local terms energy: -60.897442 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -147.462646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.462646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.462646 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.761 local terms energy: -44.186384 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -1.906 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -92.385538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.385538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.385538 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -22.472 Base-Backbone interact. energy: -0.505 local terms energy: -55.682249 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -86.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579829 (E_RNA) where: Base-Base interactions energy: -43.629 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.317 local terms energy: -42.633028 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -253.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.362895 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -68.217 Base-Backbone interact. energy: 1.253 local terms energy: -82.606740 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.422 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -218.237862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237862 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.071 local terms energy: -83.790758 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -220.942568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.942568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.942568 (E_RNA) where: Base-Base interactions energy: -141.318 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.526 local terms energy: -79.098696 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -208.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.102365 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.136 local terms energy: -68.519044 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -166.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.845564 (E_RNA) where: Base-Base interactions energy: -103.961 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.150 local terms energy: -62.735283 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -159.019667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.019667 (E_RNA) where: Base-Base interactions energy: -91.286 where: short stacking energy: -52.950 Base-Backbone interact. energy: -0.010 local terms energy: -67.723387 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -138.910260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.910260 (E_RNA) where: Base-Base interactions energy: -76.976 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.958 local terms energy: -60.976212 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -89.863738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.863738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.863738 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.364 local terms energy: -57.870861 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: 0.380 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -100.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.507942 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -18.820 Base-Backbone interact. energy: -0.023 local terms energy: -64.441929 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -8.549 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -93.064289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.064289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.064289 (E_RNA) where: Base-Base interactions energy: -32.579 where: short stacking energy: -31.875 Base-Backbone interact. energy: -0.008 local terms energy: -60.477728 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -6.715 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -244.469461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469461 (E_RNA) where: Base-Base interactions energy: -156.372 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.295 local terms energy: -87.801982 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -20.353 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -208.739757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.739757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.739757 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -52.696 Base-Backbone interact. energy: -1.628 local terms energy: -78.295578 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -215.311381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.311381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.311381 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.328 local terms energy: -74.612313 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -6.675 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -173.423357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.423357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.423357 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.106 local terms energy: -74.864095 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -200.323016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.323016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323016 (E_RNA) where: Base-Base interactions energy: -121.430 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.020 local terms energy: -78.873220 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -160.662566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.662566 (E_RNA) where: Base-Base interactions energy: -110.330 where: short stacking energy: -48.708 Base-Backbone interact. energy: 0.684 local terms energy: -51.016286 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -144.981088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.981088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.981088 (E_RNA) where: Base-Base interactions energy: -89.502 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.067 local terms energy: -55.411291 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -133.409825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.409825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.409825 (E_RNA) where: Base-Base interactions energy: -73.535 where: short stacking energy: -37.201 Base-Backbone interact. energy: 0.417 local terms energy: -60.291883 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -107.197516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.197516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197516 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -35.132 Base-Backbone interact. energy: -0.374 local terms energy: -58.685366 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.029 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -84.122725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.122725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.122725 (E_RNA) where: Base-Base interactions energy: -29.163 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.178 local terms energy: -54.781526 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -238.681614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.681614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.681614 (E_RNA) where: Base-Base interactions energy: -156.603 where: short stacking energy: -60.813 Base-Backbone interact. energy: -1.184 local terms energy: -80.895204 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -10.061 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: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -224.241664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241664 (E_RNA) where: Base-Base interactions energy: -135.151 where: short stacking energy: -73.747 Base-Backbone interact. energy: 0.081 local terms energy: -89.171311 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -22.262 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -186.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.565303 (E_RNA) where: Base-Base interactions energy: -109.799 where: short stacking energy: -55.220 Base-Backbone interact. energy: 0.236 local terms energy: -77.002149 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -220.395517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395517 (E_RNA) where: Base-Base interactions energy: -138.512 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.520 local terms energy: -81.363534 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.742 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -169.667343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.667343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.667343 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.322 local terms energy: -70.090288 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -150.812038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.812038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.812038 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -36.629 Base-Backbone interact. energy: -0.061 local terms energy: -61.797366 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -148.047478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.047478 (E_RNA) where: Base-Base interactions energy: -82.150 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.011 local terms energy: -65.886391 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -149.537452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.537452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.537452 (E_RNA) where: Base-Base interactions energy: -85.733 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.349 local terms energy: -63.454874 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -7.685 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -9.318 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -96.077418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.077418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077418 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -25.823 Base-Backbone interact. energy: 1.194 local terms energy: -61.929511 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.291655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.291655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.291655 (E_RNA) where: Base-Base interactions energy: -26.733 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.403 local terms energy: -57.155358 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -239.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.094894 (E_RNA) where: Base-Base interactions energy: -164.479 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.239 local terms energy: -74.377734 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -14.204 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -225.837345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.837345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.837345 (E_RNA) where: Base-Base interactions energy: -137.585 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.009 local terms energy: -88.243942 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -194.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.667179 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.024 local terms energy: -80.103787 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -15.886 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -222.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414212 (E_RNA) where: Base-Base interactions energy: -136.643 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.010 local terms energy: -85.761394 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -167.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.924745 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -40.425 Base-Backbone interact. energy: 0.339 local terms energy: -71.752763 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.123 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -176.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.318482 (E_RNA) where: Base-Base interactions energy: -103.563 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.095 local terms energy: -72.660842 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -140.308839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308839 (E_RNA) where: Base-Base interactions energy: -79.429 where: short stacking energy: -32.852 Base-Backbone interact. energy: -1.669 local terms energy: -59.211265 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -118.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.744702 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.073 local terms energy: -54.475761 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -5.265 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: 45 Temperature: 1.300000 Total energy: -144.953472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.953472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.953472 (E_RNA) where: Base-Base interactions energy: -75.138 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.026 local terms energy: -69.789696 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -85.227956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.227956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.227956 (E_RNA) where: Base-Base interactions energy: -21.693 where: short stacking energy: -21.693 Base-Backbone interact. energy: -0.139 local terms energy: -63.396073 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -4.670 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -235.860234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.860234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.860234 (E_RNA) where: Base-Base interactions energy: -155.812 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.350 local terms energy: -79.698679 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -231.180908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.180908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180908 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.091 local terms energy: -83.271396 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -15.547 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -220.585154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.585154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.585154 (E_RNA) where: Base-Base interactions energy: -136.935 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.295 local terms energy: -83.355653 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -18.134 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -195.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.481455 (E_RNA) where: Base-Base interactions energy: -107.661 where: short stacking energy: -55.937 Base-Backbone interact. energy: 0.303 local terms energy: -88.124403 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -18.960 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -214.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936523 (E_RNA) where: Base-Base interactions energy: -143.606 where: short stacking energy: -52.610 Base-Backbone interact. energy: 1.426 local terms energy: -72.756552 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -12.714 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -155.987495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.987495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.987495 (E_RNA) where: Base-Base interactions energy: -84.531 where: short stacking energy: -41.983 Base-Backbone interact. energy: -0.364 local terms energy: -71.093362 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -10.032 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -145.737843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.737843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.737843 (E_RNA) where: Base-Base interactions energy: -81.238 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.196 local terms energy: -64.304207 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -95.496535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.496535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496535 (E_RNA) where: Base-Base interactions energy: -41.089 where: short stacking energy: -25.766 Base-Backbone interact. energy: -0.215 local terms energy: -54.192614 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -141.991047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.991047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.991047 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -31.661 Base-Backbone interact. energy: 0.437 local terms energy: -69.552624 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -5.747 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: 46 Temperature: 1.350000 Total energy: -92.665655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665655 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.356 local terms energy: -57.425355 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -10.323 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -247.301371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.301371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.301371 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.047 local terms energy: -85.766677 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -9.418 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: 47 Temperature: 0.950000 Total energy: -222.550417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.550417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.550417 (E_RNA) where: Base-Base interactions energy: -142.866 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.041 local terms energy: -79.644009 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.375 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -211.276470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.276470 (E_RNA) where: Base-Base interactions energy: -127.662 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.108 local terms energy: -83.506514 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -24.018 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -224.207283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.207283 (E_RNA) where: Base-Base interactions energy: -153.280 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.012 local terms energy: -70.915171 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -20.681 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: 47 Temperature: 1.100000 Total energy: -167.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.064341 (E_RNA) where: Base-Base interactions energy: -98.971 where: short stacking energy: -43.396 Base-Backbone interact. energy: -0.166 local terms energy: -67.927302 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -163.256407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.256407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.256407 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.201 local terms energy: -62.463770 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -153.706949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.706949 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -28.164 Base-Backbone interact. energy: -0.652 local terms energy: -68.806801 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.668 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -107.627161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.627161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.627161 (E_RNA) where: Base-Base interactions energy: -57.732 where: short stacking energy: -24.528 Base-Backbone interact. energy: -0.642 local terms energy: -49.253713 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -7.716 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -97.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460307 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -24.998 Base-Backbone interact. energy: -0.198 local terms energy: -58.368567 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -79.393730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.393730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.393730 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.073 local terms energy: -46.295299 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -244.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.423674 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -67.379 Base-Backbone interact. energy: 0.205 local terms energy: -80.631508 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -214.150050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.150050 (E_RNA) where: Base-Base interactions energy: -128.355 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.091 local terms energy: -85.704446 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -19.595 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -226.326105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.326105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.326105 (E_RNA) where: Base-Base interactions energy: -147.982 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.051 local terms energy: -78.293486 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -202.548062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.548062 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -56.236 Base-Backbone interact. energy: -0.012 local terms energy: -80.841422 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -16.160 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -205.040805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.040805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.040805 (E_RNA) where: Base-Base interactions energy: -131.108 where: short stacking energy: -52.985 Base-Backbone interact. energy: -2.254 local terms energy: -71.678659 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -11.851 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -163.201954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.201954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.201954 (E_RNA) where: Base-Base interactions energy: -97.259 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.017 local terms energy: -65.925918 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -148.120460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.120460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.120460 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -34.473 Base-Backbone interact. energy: -0.061 local terms energy: -73.005502 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -7.552 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -90.754261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.754261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.754261 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -17.906 Base-Backbone interact. energy: -0.231 local terms energy: -54.804883 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -7.998 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -112.475230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.475230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.475230 (E_RNA) where: Base-Base interactions energy: -54.263 where: short stacking energy: -30.655 Base-Backbone interact. energy: 0.438 local terms energy: -58.650794 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -5.705 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -74.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.231098 (E_RNA) where: Base-Base interactions energy: -20.206 where: short stacking energy: -16.563 Base-Backbone interact. energy: 2.016 local terms energy: -56.040960 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -246.359678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.359678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.359678 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.104 local terms energy: -91.830717 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -237.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015331 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.028 local terms energy: -80.663697 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -201.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.756868 (E_RNA) where: Base-Base interactions energy: -121.367 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.181 local terms energy: -80.208740 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.190 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -229.621737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.621737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.621737 (E_RNA) where: Base-Base interactions energy: -148.123 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.595 local terms energy: -80.903285 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -180.038675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.038675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.038675 (E_RNA) where: Base-Base interactions energy: -103.261 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.761 local terms energy: -76.017015 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -154.036582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.036582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.036582 (E_RNA) where: Base-Base interactions energy: -89.362 where: short stacking energy: -42.052 Base-Backbone interact. energy: 0.225 local terms energy: -64.899123 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -159.048184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.048184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.048184 (E_RNA) where: Base-Base interactions energy: -87.383 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.082 local terms energy: -71.583753 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -89.631082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.631082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.631082 (E_RNA) where: Base-Base interactions energy: -37.785 where: short stacking energy: -29.944 Base-Backbone interact. energy: 1.231 local terms energy: -53.076758 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -8.123 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -83.798295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798295 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -18.906 Base-Backbone interact. energy: -0.142 local terms energy: -49.354884 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -81.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.106551 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -26.046 Base-Backbone interact. energy: 2.537 local terms energy: -50.286941 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -243.066297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.066297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.066297 (E_RNA) where: Base-Base interactions energy: -155.199 where: short stacking energy: -66.074 Base-Backbone interact. energy: -0.041 local terms energy: -87.826227 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -19.126 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -232.841742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.841742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.841742 (E_RNA) where: Base-Base interactions energy: -145.175 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.187 local terms energy: -87.479256 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -228.258800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.258800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.258800 (E_RNA) where: Base-Base interactions energy: -153.679 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.744 local terms energy: -73.836405 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -222.646670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.646670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.646670 (E_RNA) where: Base-Base interactions energy: -141.545 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.004 local terms energy: -81.096821 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -153.083360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.083360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.083360 (E_RNA) where: Base-Base interactions energy: -87.975 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.362 local terms energy: -64.747020 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -163.873269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.873269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.873269 (E_RNA) where: Base-Base interactions energy: -99.014 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.016 local terms energy: -64.843059 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -11.735 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -149.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.431955 (E_RNA) where: Base-Base interactions energy: -85.200 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.117 local terms energy: -64.114933 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -107.573139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.573139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.573139 (E_RNA) where: Base-Base interactions energy: -50.050 where: short stacking energy: -20.565 Base-Backbone interact. energy: -0.255 local terms energy: -57.268384 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -85.169762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.169762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.169762 (E_RNA) where: Base-Base interactions energy: -37.334 where: short stacking energy: -21.473 Base-Backbone interact. energy: 1.371 local terms energy: -49.206826 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -1.998 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -103.164854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.164854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.164854 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.219 local terms energy: -56.654718 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -254.282894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.282894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.282894 (E_RNA) where: Base-Base interactions energy: -168.741 where: short stacking energy: -67.369 Base-Backbone interact. energy: -1.149 local terms energy: -84.392091 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -19.537 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -230.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.662333 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -60.550 Base-Backbone interact. energy: -2.198 local terms energy: -81.387019 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -19.362 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -230.195232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.195232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195232 (E_RNA) where: Base-Base interactions energy: -151.810 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.515 local terms energy: -77.870740 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -185.511101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.511101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.511101 (E_RNA) where: Base-Base interactions energy: -103.011 where: short stacking energy: -56.887 Base-Backbone interact. energy: 0.450 local terms energy: -82.951002 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -204.494380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.494380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.494380 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.023 local terms energy: -76.324525 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -6.793 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -150.514970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.514970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.514970 (E_RNA) where: Base-Base interactions energy: -86.632 where: short stacking energy: -35.743 Base-Backbone interact. energy: 2.481 local terms energy: -66.364153 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -144.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.281126 (E_RNA) where: Base-Base interactions energy: -87.953 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.976 local terms energy: -55.352742 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -5.903 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -100.683582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.683582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.683582 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -36.496 Base-Backbone interact. energy: -1.284 local terms energy: -57.562878 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -6.961 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -77.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.869469 (E_RNA) where: Base-Base interactions energy: -30.598 where: short stacking energy: -22.290 Base-Backbone interact. energy: -0.437 local terms energy: -46.834650 where: bonds (distance) C4'-P energy: -5.478 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: 3.463 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -94.143822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.143822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.143822 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.314 local terms energy: -53.200202 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -263.948209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.948209 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -68.947 Base-Backbone interact. energy: -0.128 local terms energy: -91.157674 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -22.753 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -220.096862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.096862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.096862 (E_RNA) where: Base-Base interactions energy: -138.802 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.067 local terms energy: -81.227414 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -232.328856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.328856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.328856 (E_RNA) where: Base-Base interactions energy: -149.910 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.182 local terms energy: -82.236819 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.130 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -168.913720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.913720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.913720 (E_RNA) where: Base-Base interactions energy: -99.317 where: short stacking energy: -37.443 Base-Backbone interact. energy: 0.328 local terms energy: -69.924705 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.318 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -185.036974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.036974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.036974 (E_RNA) where: Base-Base interactions energy: -114.961 where: short stacking energy: -56.714 Base-Backbone interact. energy: -0.095 local terms energy: -69.981559 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -6.769 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -145.960795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.960795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.960795 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.630 local terms energy: -55.737128 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -141.679720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.679720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.679720 (E_RNA) where: Base-Base interactions energy: -78.887 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.098 local terms energy: -62.695038 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -98.673490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.673490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.673490 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.635 local terms energy: -59.800938 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -91.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.923848 (E_RNA) where: Base-Base interactions energy: -31.526 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.111 local terms energy: -60.286984 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -74.348011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.348011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.348011 (E_RNA) where: Base-Base interactions energy: -21.609 where: short stacking energy: -17.030 Base-Backbone interact. energy: -0.149 local terms energy: -52.590049 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -260.406570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.406570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.406570 (E_RNA) where: Base-Base interactions energy: -174.588 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.174 local terms energy: -85.644806 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.163 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -237.801320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.801320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.801320 (E_RNA) where: Base-Base interactions energy: -162.908 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.151 local terms energy: -74.741598 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -218.794843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.794843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.794843 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -54.350 Base-Backbone interact. energy: -0.335 local terms energy: -77.193946 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -189.265995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.265995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.265995 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.276 local terms energy: -75.368744 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -17.170 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -164.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.836999 (E_RNA) where: Base-Base interactions energy: -95.213 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.116 local terms energy: -69.507786 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -163.154908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.154908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.154908 (E_RNA) where: Base-Base interactions energy: -106.990 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.105 local terms energy: -56.059820 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -158.634574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.634574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.634574 (E_RNA) where: Base-Base interactions energy: -93.731 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.044 local terms energy: -64.859238 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -91.446852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.446852 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -24.120 Base-Backbone interact. energy: -0.559 local terms energy: -56.979481 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -92.826863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.826863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826863 (E_RNA) where: Base-Base interactions energy: -28.396 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.125 local terms energy: -64.305878 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -94.225514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.225514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.225514 (E_RNA) where: Base-Base interactions energy: -42.169 where: short stacking energy: -27.344 Base-Backbone interact. energy: 0.081 local terms energy: -52.136880 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -271.962892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.962892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.962892 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.540 local terms energy: -84.068735 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -238.467996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.467996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.467996 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -63.219 Base-Backbone interact. energy: 0.666 local terms energy: -84.373667 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -219.471653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.471653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471653 (E_RNA) where: Base-Base interactions energy: -140.971 where: short stacking energy: -60.160 Base-Backbone interact. energy: 0.609 local terms energy: -79.109693 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -16.823 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -222.725438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725438 (E_RNA) where: Base-Base interactions energy: -142.525 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.186 local terms energy: -80.014379 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -171.634790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.634790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.634790 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.175 local terms energy: -78.091461 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -154.674301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.674301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.674301 (E_RNA) where: Base-Base interactions energy: -86.142 where: short stacking energy: -42.486 Base-Backbone interact. energy: -0.241 local terms energy: -68.291591 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -8.149 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -137.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.732101 (E_RNA) where: Base-Base interactions energy: -78.303 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.545 local terms energy: -58.884337 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.003 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -97.780352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.780352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.780352 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.055 local terms energy: -60.008985 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -2.348 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -92.043226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.043226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.043226 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -22.089 Base-Backbone interact. energy: 0.098 local terms energy: -56.947277 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -78.641484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.641484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.641484 (E_RNA) where: Base-Base interactions energy: -31.489 where: short stacking energy: -31.489 Base-Backbone interact. energy: 2.564 local terms energy: -49.716303 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -253.542201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.542201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.542201 (E_RNA) where: Base-Base interactions energy: -168.399 where: short stacking energy: -59.349 Base-Backbone interact. energy: -1.530 local terms energy: -83.612913 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -9.188 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -238.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.087410 (E_RNA) where: Base-Base interactions energy: -158.471 where: short stacking energy: -60.422 Base-Backbone interact. energy: -1.839 local terms energy: -77.778128 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -219.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.326792 (E_RNA) where: Base-Base interactions energy: -142.209 where: short stacking energy: -61.236 Base-Backbone interact. energy: -0.315 local terms energy: -76.803138 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.614 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -209.615374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.615374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.615374 (E_RNA) where: Base-Base interactions energy: -132.443 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.270 local terms energy: -76.902127 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -6.904 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -159.560871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.560871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.560871 (E_RNA) where: Base-Base interactions energy: -84.113 where: short stacking energy: -47.970 Base-Backbone interact. energy: 0.575 local terms energy: -76.023716 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -154.539738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.539738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.539738 (E_RNA) where: Base-Base interactions energy: -92.696 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.035 local terms energy: -61.808465 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -91.815666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.815666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.815666 (E_RNA) where: Base-Base interactions energy: -37.611 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.216 local terms energy: -53.989379 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -2.677 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.451455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.451455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.451455 (E_RNA) where: Base-Base interactions energy: -43.078 where: short stacking energy: -32.055 Base-Backbone interact. energy: 1.400 local terms energy: -53.773259 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -89.599582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.599582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.599582 (E_RNA) where: Base-Base interactions energy: -30.912 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.276 local terms energy: -58.411735 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -10.341 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -79.943653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.943653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.943653 (E_RNA) where: Base-Base interactions energy: -23.778 where: short stacking energy: -19.910 Base-Backbone interact. energy: -1.335 local terms energy: -54.830725 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -3.961 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -254.419758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.419758 (E_RNA) where: Base-Base interactions energy: -176.243 where: short stacking energy: -74.356 Base-Backbone interact. energy: 0.231 local terms energy: -78.407904 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -229.912900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.912900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.912900 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.795 local terms energy: -84.462604 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -204.603009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603009 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -56.071 Base-Backbone interact. energy: -1.494 local terms energy: -81.310135 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -203.661498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.661498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.661498 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -54.214 Base-Backbone interact. energy: -0.027 local terms energy: -70.748654 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -164.571524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.571524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.571524 (E_RNA) where: Base-Base interactions energy: -92.324 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.240 local terms energy: -72.008011 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -149.378855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378855 (E_RNA) where: Base-Base interactions energy: -83.134 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.777 local terms energy: -65.468132 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -93.204976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.204976 (E_RNA) where: Base-Base interactions energy: -33.421 where: short stacking energy: -21.012 Base-Backbone interact. energy: -0.261 local terms energy: -59.523240 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -103.813467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.813467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.813467 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -27.071 Base-Backbone interact. energy: 0.143 local terms energy: -58.035239 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -89.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.001038 (E_RNA) where: Base-Base interactions energy: -26.926 where: short stacking energy: -26.926 Base-Backbone interact. energy: 0.232 local terms energy: -62.306937 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.059181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.059181 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.326 local terms energy: -43.700196 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -255.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.266690 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.340 local terms energy: -82.075209 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -21.281 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -230.396042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.396042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.396042 (E_RNA) where: Base-Base interactions energy: -150.904 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.099 local terms energy: -79.392797 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -14.622 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -207.969546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.969546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.969546 (E_RNA) where: Base-Base interactions energy: -125.061 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.071 local terms energy: -82.837545 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -210.018295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.018295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.018295 (E_RNA) where: Base-Base interactions energy: -125.002 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.592 local terms energy: -84.423909 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -152.981521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.981521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.981521 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.142 local terms energy: -71.020130 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -162.639912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.639912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639912 (E_RNA) where: Base-Base interactions energy: -99.708 where: short stacking energy: -47.784 Base-Backbone interact. energy: -0.098 local terms energy: -62.834116 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -100.611295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.611295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.611295 (E_RNA) where: Base-Base interactions energy: -40.544 where: short stacking energy: -19.954 Base-Backbone interact. energy: -0.705 local terms energy: -59.362582 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -99.349698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.349698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.349698 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.181 local terms energy: -50.214652 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -83.629878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.629878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.629878 (E_RNA) where: Base-Base interactions energy: -32.434 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.116 local terms energy: -51.080113 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 0.833 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -78.252990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.252990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.252990 (E_RNA) where: Base-Base interactions energy: -22.631 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.050 local terms energy: -55.572323 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -234.569246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.569246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.569246 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.013 local terms energy: -77.924647 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -246.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.399639 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.609 local terms energy: -85.870940 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -209.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.592081 (E_RNA) where: Base-Base interactions energy: -123.392 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.344 local terms energy: -85.856120 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.408 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -215.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.958409 (E_RNA) where: Base-Base interactions energy: -138.422 where: short stacking energy: -71.554 Base-Backbone interact. energy: -0.347 local terms energy: -77.189709 where: bonds (distance) C4'-P energy: -7.939 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.951 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -176.080232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.080232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.080232 (E_RNA) where: Base-Base interactions energy: -103.123 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.100 local terms energy: -72.857092 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -180.291180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.291180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.291180 (E_RNA) where: Base-Base interactions energy: -105.035 where: short stacking energy: -49.214 Base-Backbone interact. energy: -0.016 local terms energy: -75.240797 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -100.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052267 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -34.379 Base-Backbone interact. energy: 0.023 local terms energy: -62.519480 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.445 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696371 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.587 local terms energy: -46.968881 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: 5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -95.197036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.197036 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.166 local terms energy: -60.525169 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -6.737 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -80.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.047272 (E_RNA) where: Base-Base interactions energy: -25.598 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.486 local terms energy: -53.963257 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -4.484 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -235.990981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.990981 (E_RNA) where: Base-Base interactions energy: -155.653 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.026 local terms energy: -80.312204 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -249.089406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089406 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -67.402 Base-Backbone interact. energy: -1.636 local terms energy: -83.719231 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -213.914471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.914471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.914471 (E_RNA) where: Base-Base interactions energy: -130.812 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.029 local terms energy: -83.073762 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -183.346722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.346722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.346722 (E_RNA) where: Base-Base interactions energy: -100.130 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.115 local terms energy: -83.100853 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -17.697 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -187.401727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.401727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401727 (E_RNA) where: Base-Base interactions energy: -121.472 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.301 local terms energy: -65.629475 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -185.575295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.575295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.575295 (E_RNA) where: Base-Base interactions energy: -114.447 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.130 local terms energy: -70.998417 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -102.222870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.222870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.222870 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -27.934 Base-Backbone interact. energy: -0.194 local terms energy: -59.257932 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -103.527034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.527034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.527034 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.090 local terms energy: -63.144531 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -3.294 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -79.187483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.187483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.187483 (E_RNA) where: Base-Base interactions energy: -21.506 where: short stacking energy: -11.044 Base-Backbone interact. energy: -0.419 local terms energy: -57.262129 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -89.188446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188446 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -22.135 Base-Backbone interact. energy: -0.485 local terms energy: -60.300378 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -256.623247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.623247 (E_RNA) where: Base-Base interactions energy: -167.550 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.426 local terms energy: -88.647527 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -19.632 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -227.427738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.427738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427738 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -62.802 Base-Backbone interact. energy: 0.839 local terms energy: -75.403475 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -210.201927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.201927 (E_RNA) where: Base-Base interactions energy: -125.418 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.747 local terms energy: -84.037027 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -190.333661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.333661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.333661 (E_RNA) where: Base-Base interactions energy: -122.072 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.683 local terms energy: -67.578433 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -191.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.620999 (E_RNA) where: Base-Base interactions energy: -108.253 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.208 local terms energy: -83.160068 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.474 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: 60 Temperature: 1.150000 Total energy: -185.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.290936 (E_RNA) where: Base-Base interactions energy: -113.551 where: short stacking energy: -47.103 Base-Backbone interact. energy: -0.090 local terms energy: -71.649748 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -13.188 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -94.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.923223 (E_RNA) where: Base-Base interactions energy: -32.715 where: short stacking energy: -32.715 Base-Backbone interact. energy: -0.035 local terms energy: -62.172866 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -7.297 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: 60 Temperature: 1.250000 Total energy: -87.038916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.038916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.038916 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -34.602 Base-Backbone interact. energy: 0.161 local terms energy: -48.859981 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -79.502307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.502307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.502307 (E_RNA) where: Base-Base interactions energy: -20.452 where: short stacking energy: -20.319 Base-Backbone interact. energy: -0.238 local terms energy: -58.812170 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -78.804896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.804896 (E_RNA) where: Base-Base interactions energy: -20.817 where: short stacking energy: -20.817 Base-Backbone interact. energy: -0.238 local terms energy: -57.749776 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -14.814 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -251.850459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.850459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.850459 (E_RNA) where: Base-Base interactions energy: -166.658 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.396 local terms energy: -84.796368 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -229.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.061729 (E_RNA) where: Base-Base interactions energy: -155.652 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.173 local terms energy: -73.237455 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -203.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.644157 (E_RNA) where: Base-Base interactions energy: -123.381 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.199 local terms energy: -80.064671 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -191.866588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.866588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.866588 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.399 local terms energy: -79.775846 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.083 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -176.611300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.611300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.611300 (E_RNA) where: Base-Base interactions energy: -100.492 where: short stacking energy: -53.164 Base-Backbone interact. energy: -0.081 local terms energy: -76.037734 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -12.775 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -195.664313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.664313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.664313 (E_RNA) where: Base-Base interactions energy: -129.780 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.630 local terms energy: -65.254385 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -2.265 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -16.325 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -103.172828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172828 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.403 local terms energy: -59.955934 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -85.424413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.424413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.424413 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -19.256 Base-Backbone interact. energy: -1.574 local terms energy: -53.587371 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -86.134195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.134195 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -29.381 Base-Backbone interact. energy: 0.394 local terms energy: -53.201497 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -2.470 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -83.511768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.511768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.511768 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -23.818 Base-Backbone interact. energy: -0.262 local terms energy: -55.787430 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: 2.757 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -253.317145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.317145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.317145 (E_RNA) where: Base-Base interactions energy: -177.799 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.243 local terms energy: -75.275273 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -11.053 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -230.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.715114 (E_RNA) where: Base-Base interactions energy: -151.680 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.064 local terms energy: -78.971146 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -224.429381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.429381 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.222 local terms energy: -82.750688 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -186.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.364767 (E_RNA) where: Base-Base interactions energy: -109.204 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.079 local terms energy: -77.081608 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -18.790 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -206.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136698 (E_RNA) where: Base-Base interactions energy: -123.459 where: short stacking energy: -65.218 Base-Backbone interact. energy: 0.095 local terms energy: -82.772713 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -12.933 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -169.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.085327 (E_RNA) where: Base-Base interactions energy: -96.613 where: short stacking energy: -47.989 Base-Backbone interact. energy: -0.059 local terms energy: -72.413284 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -108.018306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.018306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.018306 (E_RNA) where: Base-Base interactions energy: -50.507 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.579 local terms energy: -56.932460 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -99.879079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.879079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.879079 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.313 local terms energy: -59.846998 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -95.497912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.497912 (E_RNA) where: Base-Base interactions energy: -37.826 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.121 local terms energy: -57.551203 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -81.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.353333 (E_RNA) where: Base-Base interactions energy: -23.731 where: short stacking energy: -23.100 Base-Backbone interact. energy: 0.337 local terms energy: -57.959505 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -265.912651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.912651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.912651 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -71.059 Base-Backbone interact. energy: 0.493 local terms energy: -89.213336 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -233.011125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.011125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.011125 (E_RNA) where: Base-Base interactions energy: -155.256 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.102 local terms energy: -77.652293 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -220.518212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.518212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.518212 (E_RNA) where: Base-Base interactions energy: -139.116 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.048 local terms energy: -81.354974 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -192.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741020 (E_RNA) where: Base-Base interactions energy: -116.944 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.101 local terms energy: -75.696098 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -173.179906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.179906 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.289 local terms energy: -67.439608 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -2.287 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305409 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -27.954 Base-Backbone interact. energy: -1.409 local terms energy: -56.660364 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -144.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.832738 (E_RNA) where: Base-Base interactions energy: -76.671 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.105 local terms energy: -68.056623 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -88.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.206527 (E_RNA) where: Base-Base interactions energy: -27.480 where: short stacking energy: -13.455 Base-Backbone interact. energy: -0.416 local terms energy: -60.309921 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -86.560934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.560934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.560934 (E_RNA) where: Base-Base interactions energy: -32.846 where: short stacking energy: -26.466 Base-Backbone interact. energy: 0.739 local terms energy: -54.454095 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.759 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -83.935610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.935610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.935610 (E_RNA) where: Base-Base interactions energy: -26.398 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.333 local terms energy: -57.204503 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -239.332166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.332166 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.496 local terms energy: -83.258137 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -236.954164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.954164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.954164 (E_RNA) where: Base-Base interactions energy: -150.783 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.936 local terms energy: -85.235379 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -209.811474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.811474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.811474 (E_RNA) where: Base-Base interactions energy: -132.453 where: short stacking energy: -54.862 Base-Backbone interact. energy: -0.017 local terms energy: -77.341538 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -204.397294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397294 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -57.190 Base-Backbone interact. energy: -1.272 local terms energy: -80.570055 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -168.224019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.224019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224019 (E_RNA) where: Base-Base interactions energy: -96.087 where: short stacking energy: -40.526 Base-Backbone interact. energy: 0.860 local terms energy: -72.996221 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.898 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -111.710213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.710213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.710213 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -24.134 Base-Backbone interact. energy: -0.221 local terms energy: -67.571351 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -141.055768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.055768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055768 (E_RNA) where: Base-Base interactions energy: -81.391 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.342 local terms energy: -59.322723 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -105.400416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400416 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -31.134 Base-Backbone interact. energy: 0.227 local terms energy: -63.031361 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -15.129 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -98.998490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.998490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.998490 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.112 local terms energy: -58.345141 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -85.767701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.767701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.767701 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -28.957 Base-Backbone interact. energy: -0.203 local terms energy: -50.390206 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -9.335 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -229.633081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.633081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.633081 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.058 local terms energy: -81.751473 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -241.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335460 (E_RNA) where: Base-Base interactions energy: -161.048 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.522 local terms energy: -79.765713 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.137 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -211.611247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.611247 (E_RNA) where: Base-Base interactions energy: -129.430 where: short stacking energy: -68.123 Base-Backbone interact. energy: 0.039 local terms energy: -82.219786 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -15.086 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -194.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.493707 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.035 local terms energy: -83.314182 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -17.616 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: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -178.160390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.160390 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.293 local terms energy: -72.657736 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.478 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -159.763668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.763668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.763668 (E_RNA) where: Base-Base interactions energy: -95.890 where: short stacking energy: -48.438 Base-Backbone interact. energy: 1.051 local terms energy: -64.925081 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -98.539181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539181 (E_RNA) where: Base-Base interactions energy: -36.926 where: short stacking energy: -19.577 Base-Backbone interact. energy: -1.035 local terms energy: -60.578433 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.971 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.343022 (E_RNA) where: Base-Base interactions energy: -37.890 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.470 local terms energy: -55.982669 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -10.734 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -84.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.991256 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -21.612 Base-Backbone interact. energy: 0.074 local terms energy: -50.319998 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -81.645584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.645584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.645584 (E_RNA) where: Base-Base interactions energy: -28.915 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.969 local terms energy: -51.761916 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -257.756594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.756594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.756594 (E_RNA) where: Base-Base interactions energy: -172.482 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.182 local terms energy: -85.092620 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -22.218 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -228.605735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.605735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605735 (E_RNA) where: Base-Base interactions energy: -160.010 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.967 local terms energy: -67.628782 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -223.509145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.509145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.509145 (E_RNA) where: Base-Base interactions energy: -136.954 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.002 local terms energy: -86.553138 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -198.627920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.627920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.627920 (E_RNA) where: Base-Base interactions energy: -116.461 where: short stacking energy: -63.800 Base-Backbone interact. energy: -0.186 local terms energy: -81.980694 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -169.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.945233 (E_RNA) where: Base-Base interactions energy: -95.471 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.404 local terms energy: -74.070696 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -155.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.213891 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -45.151 Base-Backbone interact. energy: -0.065 local terms energy: -67.450896 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -117.457421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.457421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.457421 (E_RNA) where: Base-Base interactions energy: -50.833 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.045 local terms energy: -66.579433 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -9.322 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -94.743534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743534 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -20.863 Base-Backbone interact. energy: 0.690 local terms energy: -66.607756 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -5.216 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -87.336698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.336698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.336698 (E_RNA) where: Base-Base interactions energy: -32.378 where: short stacking energy: -25.053 Base-Backbone interact. energy: -0.245 local terms energy: -54.713757 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: 4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -88.935286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.935286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.935286 (E_RNA) where: Base-Base interactions energy: -31.235 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.084 local terms energy: -57.616209 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -4.561 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -255.856031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.856031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.856031 (E_RNA) where: Base-Base interactions energy: -169.820 where: short stacking energy: -66.254 Base-Backbone interact. energy: -1.723 local terms energy: -84.313722 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.951 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -222.535901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.535901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.535901 (E_RNA) where: Base-Base interactions energy: -149.494 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.010 local terms energy: -73.031946 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.416 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -215.909533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.909533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.909533 (E_RNA) where: Base-Base interactions energy: -134.237 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.089 local terms energy: -81.583617 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -19.946 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -186.315226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.315226 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.285 local terms energy: -70.839807 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -16.094 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -162.602149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.602149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.602149 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -33.059 Base-Backbone interact. energy: 0.704 local terms energy: -76.003244 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -156.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831950 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -41.693 Base-Backbone interact. energy: 1.462 local terms energy: -68.392697 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.356 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -108.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.062241 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.179 local terms energy: -70.086705 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -98.175393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175393 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -22.504 Base-Backbone interact. energy: -0.555 local terms energy: -47.561227 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -3.032 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -97.529551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.529551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.529551 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -19.511 Base-Backbone interact. energy: -0.618 local terms energy: -49.737685 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -1.531 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: 67 Temperature: 1.350000 Total energy: -74.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.414335 (E_RNA) where: Base-Base interactions energy: -28.958 where: short stacking energy: -23.300 Base-Backbone interact. energy: -0.441 local terms energy: -45.016202 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: 4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -240.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.931087 (E_RNA) where: Base-Base interactions energy: -159.406 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.234 local terms energy: -81.291638 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -256.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.819000 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.558 local terms energy: -84.473479 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.994 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -219.058173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058173 (E_RNA) where: Base-Base interactions energy: -131.128 where: short stacking energy: -63.283 Base-Backbone interact. energy: 0.570 local terms energy: -88.500021 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -22.225 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -192.844734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.844734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.844734 (E_RNA) where: Base-Base interactions energy: -123.058 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.159 local terms energy: -69.627488 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -172.107168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.107168 (E_RNA) where: Base-Base interactions energy: -97.694 where: short stacking energy: -47.367 Base-Backbone interact. energy: -0.262 local terms energy: -74.150806 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -167.234576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.234576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.234576 (E_RNA) where: Base-Base interactions energy: -94.454 where: short stacking energy: -52.151 Base-Backbone interact. energy: 0.393 local terms energy: -73.173385 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -15.146 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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -100.064045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.064045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.064045 (E_RNA) where: Base-Base interactions energy: -31.887 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.091 local terms energy: -68.086529 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -102.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.376910 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.160 local terms energy: -57.170099 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -80.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.021675 (E_RNA) where: Base-Base interactions energy: -15.899 where: short stacking energy: -14.146 Base-Backbone interact. energy: -0.140 local terms energy: -63.982826 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.850831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.850831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.850831 (E_RNA) where: Base-Base interactions energy: -27.390 where: short stacking energy: -24.647 Base-Backbone interact. energy: 0.477 local terms energy: -63.938161 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -9.003 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -239.344025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.344025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.344025 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.085 local terms energy: -86.444587 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -252.653795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.653795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.653795 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.506 local terms energy: -81.842313 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -213.785883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.785883 (E_RNA) where: Base-Base interactions energy: -132.995 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.537 local terms energy: -80.253707 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -11.495 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -174.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.739960 (E_RNA) where: Base-Base interactions energy: -100.023 where: short stacking energy: -65.465 Base-Backbone interact. energy: 0.701 local terms energy: -75.418258 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -204.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358854 (E_RNA) where: Base-Base interactions energy: -124.239 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.110 local terms energy: -80.009411 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -164.826343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.826343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.826343 (E_RNA) where: Base-Base interactions energy: -93.496 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.004 local terms energy: -71.326386 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -102.164354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.164354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.164354 (E_RNA) where: Base-Base interactions energy: -43.471 where: short stacking energy: -31.934 Base-Backbone interact. energy: 1.063 local terms energy: -59.756349 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -16.028 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -90.869081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.869081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.869081 (E_RNA) where: Base-Base interactions energy: -22.694 where: short stacking energy: -19.834 Base-Backbone interact. energy: -0.237 local terms energy: -67.937786 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -88.373876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.373876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.373876 (E_RNA) where: Base-Base interactions energy: -24.256 where: short stacking energy: -24.256 Base-Backbone interact. energy: -0.158 local terms energy: -63.959794 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -72.662780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.662780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.662780 (E_RNA) where: Base-Base interactions energy: -26.518 where: short stacking energy: -19.534 Base-Backbone interact. energy: -0.482 local terms energy: -45.662571 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -6.259 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -250.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.860124 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.286 local terms energy: -87.781615 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -21.564 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -238.800972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.800972 (E_RNA) where: Base-Base interactions energy: -155.265 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.800 local terms energy: -82.735826 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -223.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.331975 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -55.082 Base-Backbone interact. energy: -0.239 local terms energy: -80.779421 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -175.154008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.154008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.154008 (E_RNA) where: Base-Base interactions energy: -95.235 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.011 local terms energy: -79.907863 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.873 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -160.503113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.503113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.503113 (E_RNA) where: Base-Base interactions energy: -97.551 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.013 local terms energy: -62.939041 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -169.889652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.889652 (E_RNA) where: Base-Base interactions energy: -94.873 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.039 local terms energy: -74.977586 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -106.592483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.592483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.592483 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -27.300 Base-Backbone interact. energy: 0.096 local terms energy: -59.992769 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -3.002 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -89.511569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.511569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.511569 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -27.347 Base-Backbone interact. energy: -1.537 local terms energy: -57.075335 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -88.723757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.723757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.723757 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -17.706 Base-Backbone interact. energy: -0.528 local terms energy: -52.116386 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -90.279032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.279032 (E_RNA) where: Base-Base interactions energy: -30.633 where: short stacking energy: -24.813 Base-Backbone interact. energy: -0.119 local terms energy: -59.526960 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -9.912 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -259.593266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.593266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.593266 (E_RNA) where: Base-Base interactions energy: -172.573 where: short stacking energy: -68.154 Base-Backbone interact. energy: 0.393 local terms energy: -87.412720 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -13.297 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -219.541455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.541455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.541455 (E_RNA) where: Base-Base interactions energy: -135.452 where: short stacking energy: -64.226 Base-Backbone interact. energy: 1.376 local terms energy: -85.465850 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -234.878128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.878128 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -60.404 Base-Backbone interact. energy: -0.385 local terms energy: -79.696792 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -172.216737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.216737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.216737 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.160 local terms energy: -65.147418 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -173.031511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.031511 (E_RNA) where: Base-Base interactions energy: -106.555 where: short stacking energy: -51.188 Base-Backbone interact. energy: -0.006 local terms energy: -66.470839 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -163.589603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.589603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.589603 (E_RNA) where: Base-Base interactions energy: -96.643 where: short stacking energy: -50.889 Base-Backbone interact. energy: -0.049 local terms energy: -66.897391 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -13.106 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.748598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748598 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -35.788 Base-Backbone interact. energy: 0.660 local terms energy: -63.940814 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -107.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082137 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -29.620 Base-Backbone interact. energy: -1.686 local terms energy: -58.168901 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -10.907 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -91.210935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.210935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.210935 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -22.418 Base-Backbone interact. energy: -1.248 local terms energy: -49.298169 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -2.792 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -82.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.822278 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.108 local terms energy: -53.629793 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -256.985768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.985768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.985768 (E_RNA) where: Base-Base interactions energy: -171.047 where: short stacking energy: -62.801 Base-Backbone interact. energy: -1.200 local terms energy: -84.738073 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -220.804746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804746 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.263 local terms energy: -79.518262 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.066 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -241.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.363005 (E_RNA) where: Base-Base interactions energy: -157.288 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.243 local terms energy: -83.832503 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -18.733 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -165.644245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.644245 (E_RNA) where: Base-Base interactions energy: -91.416 where: short stacking energy: -52.102 Base-Backbone interact. energy: -0.106 local terms energy: -74.122596 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -11.437 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -187.315888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.315888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.315888 (E_RNA) where: Base-Base interactions energy: -111.600 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.120 local terms energy: -75.596525 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -170.697469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.697469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.697469 (E_RNA) where: Base-Base interactions energy: -96.062 where: short stacking energy: -49.629 Base-Backbone interact. energy: 3.059 local terms energy: -77.694459 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -13.469 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -143.706059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.706059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.706059 (E_RNA) where: Base-Base interactions energy: -75.203 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.085 local terms energy: -68.418089 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -87.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.327898 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -20.745 Base-Backbone interact. energy: -0.169 local terms energy: -55.841435 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.308 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -94.613116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.613116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.613116 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.197 local terms energy: -61.640131 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -88.053065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053065 (E_RNA) where: Base-Base interactions energy: -33.182 where: short stacking energy: -21.133 Base-Backbone interact. energy: -0.099 local terms energy: -54.771838 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -253.734310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.734310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.734310 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.217 local terms energy: -82.940398 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.873 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -245.732026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.732026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.732026 (E_RNA) where: Base-Base interactions energy: -161.418 where: short stacking energy: -65.395 Base-Backbone interact. energy: -0.208 local terms energy: -84.106424 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -23.219 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -212.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.789274 (E_RNA) where: Base-Base interactions energy: -131.003 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.007 local terms energy: -81.779309 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.458 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -171.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.861249 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.143 local terms energy: -68.842582 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -163.664224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.664224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.664224 (E_RNA) where: Base-Base interactions energy: -92.479 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.270 local terms energy: -70.915613 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -160.512339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.512339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.512339 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.240 local terms energy: -69.872527 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -145.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295809 (E_RNA) where: Base-Base interactions energy: -88.506 where: short stacking energy: -46.487 Base-Backbone interact. energy: 0.612 local terms energy: -57.402416 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -109.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.698243 (E_RNA) where: Base-Base interactions energy: -46.161 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.204 local terms energy: -63.332971 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -93.404657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.404657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.404657 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -27.451 Base-Backbone interact. energy: 1.321 local terms energy: -57.108989 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.307 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -88.966645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.966645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.966645 (E_RNA) where: Base-Base interactions energy: -26.567 where: short stacking energy: -16.616 Base-Backbone interact. energy: -0.308 local terms energy: -62.092209 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -6.190 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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -259.311376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311376 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.542 local terms energy: -80.758669 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -21.174 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -240.072985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.072985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.072985 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.053 local terms energy: -81.994299 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -207.682697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.682697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.682697 (E_RNA) where: Base-Base interactions energy: -121.806 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.016 local terms energy: -85.860795 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -24.611 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: 74 Temperature: 1.050000 Total energy: -193.268970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268970 (E_RNA) where: Base-Base interactions energy: -126.135 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.733 local terms energy: -66.400591 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -156.139273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.139273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.139273 (E_RNA) where: Base-Base interactions energy: -90.178 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.214 local terms energy: -65.747335 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -146.506474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.506474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.506474 (E_RNA) where: Base-Base interactions energy: -77.352 where: short stacking energy: -44.022 Base-Backbone interact. energy: -0.440 local terms energy: -68.714736 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -13.474 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -153.815646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.815646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.815646 (E_RNA) where: Base-Base interactions energy: -88.596 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.122 local terms energy: -65.097407 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -86.589006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.589006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.589006 (E_RNA) where: Base-Base interactions energy: -29.521 where: short stacking energy: -22.946 Base-Backbone interact. energy: 0.227 local terms energy: -57.295224 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -87.340038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.340038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.340038 (E_RNA) where: Base-Base interactions energy: -32.365 where: short stacking energy: -23.291 Base-Backbone interact. energy: -0.330 local terms energy: -54.644917 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -92.368807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.368807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.368807 (E_RNA) where: Base-Base interactions energy: -38.105 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.217 local terms energy: -54.047351 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -0.405 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -259.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.682175 (E_RNA) where: Base-Base interactions energy: -166.521 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.674 local terms energy: -92.487895 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -248.409643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.409643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409643 (E_RNA) where: Base-Base interactions energy: -158.965 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.236 local terms energy: -89.208754 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -206.238398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238398 (E_RNA) where: Base-Base interactions energy: -131.257 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.127 local terms energy: -74.853963 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -202.367404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.367404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.367404 (E_RNA) where: Base-Base interactions energy: -126.939 where: short stacking energy: -63.981 Base-Backbone interact. energy: -0.091 local terms energy: -75.338067 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -162.917950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.917950 (E_RNA) where: Base-Base interactions energy: -96.924 where: short stacking energy: -57.012 Base-Backbone interact. energy: 1.175 local terms energy: -67.169148 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -159.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.754759 (E_RNA) where: Base-Base interactions energy: -92.078 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.055 local terms energy: -67.621466 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -142.639988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.639988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.639988 (E_RNA) where: Base-Base interactions energy: -80.029 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.148 local terms energy: -62.463505 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -95.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.064848 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.127 local terms energy: -60.385333 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -82.250397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.250397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.250397 (E_RNA) where: Base-Base interactions energy: -20.645 where: short stacking energy: -20.645 Base-Backbone interact. energy: -0.249 local terms energy: -61.355878 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 1.284 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -99.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.174498 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.098 local terms energy: -58.425660 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -6.425 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -247.873080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.873080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.873080 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.313 local terms energy: -88.138336 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -248.492535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.492535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.492535 (E_RNA) where: Base-Base interactions energy: -164.418 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.072 local terms energy: -84.003015 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.120 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -202.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.074149 (E_RNA) where: Base-Base interactions energy: -119.946 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.043 local terms energy: -82.084850 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -201.459062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.459062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.459062 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.039 local terms energy: -77.425263 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -16.168 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -157.056617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.056617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.056617 (E_RNA) where: Base-Base interactions energy: -81.202 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.010 local terms energy: -75.844304 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -148.117371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.117371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.117371 (E_RNA) where: Base-Base interactions energy: -78.016 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.114 local terms energy: -69.986977 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -147.489165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.489165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489165 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -38.084 Base-Backbone interact. energy: -0.207 local terms energy: -55.911577 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -90.018810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.018810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.018810 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.162 local terms energy: -59.775014 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -83.706802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.706802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.706802 (E_RNA) where: Base-Base interactions energy: -39.293 where: short stacking energy: -39.076 Base-Backbone interact. energy: -0.227 local terms energy: -44.187013 where: bonds (distance) C4'-P energy: -6.799 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -0.460 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -75.655606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.655606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.655606 (E_RNA) where: Base-Base interactions energy: -23.505 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.133 local terms energy: -52.018275 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -0.419 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -251.882225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.882225 (E_RNA) where: Base-Base interactions energy: -162.963 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.257 local terms energy: -88.662240 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -23.500 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -245.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.441393 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -59.034 Base-Backbone interact. energy: -1.360 local terms energy: -85.563029 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -205.368093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.368093 (E_RNA) where: Base-Base interactions energy: -122.509 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.071 local terms energy: -82.788191 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -16.577 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -200.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.337224 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -57.714 Base-Backbone interact. energy: 0.782 local terms energy: -79.095725 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -164.825181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.825181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.825181 (E_RNA) where: Base-Base interactions energy: -98.450 where: short stacking energy: -51.296 Base-Backbone interact. energy: -0.076 local terms energy: -66.299087 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -167.903826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.903826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.903826 (E_RNA) where: Base-Base interactions energy: -95.318 where: short stacking energy: -54.004 Base-Backbone interact. energy: 0.061 local terms energy: -72.646762 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -14.763 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -155.860377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.860377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.860377 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.445 local terms energy: -68.300374 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -96.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.820391 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.016 local terms energy: -53.267815 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -99.229883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.229883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229883 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -19.184 Base-Backbone interact. energy: -0.013 local terms energy: -53.618524 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -101.110974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.110974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.110974 (E_RNA) where: Base-Base interactions energy: -35.970 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.192 local terms energy: -64.948710 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -256.886249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.886249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886249 (E_RNA) where: Base-Base interactions energy: -177.169 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.087 local terms energy: -79.630607 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -238.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.065231 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.723 local terms energy: -79.914037 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -12.478 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -194.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.118649 (E_RNA) where: Base-Base interactions energy: -115.751 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.999 local terms energy: -77.367853 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -204.603717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603717 (E_RNA) where: Base-Base interactions energy: -125.376 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.152 local terms energy: -79.075835 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -18.691 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -201.695741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.695741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.695741 (E_RNA) where: Base-Base interactions energy: -130.268 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.441 local terms energy: -70.986395 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -162.967862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.967862 (E_RNA) where: Base-Base interactions energy: -92.586 where: short stacking energy: -40.273 Base-Backbone interact. energy: 1.976 local terms energy: -72.357213 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -8.641 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: 78 Temperature: 1.200000 Total energy: -98.647797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.647797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.647797 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.098 local terms energy: -64.338526 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -91.947115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.947115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.947115 (E_RNA) where: Base-Base interactions energy: -31.726 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.171 local terms energy: -60.050311 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -84.890759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.890759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.890759 (E_RNA) where: Base-Base interactions energy: -22.816 where: short stacking energy: -16.940 Base-Backbone interact. energy: -0.517 local terms energy: -61.557692 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -1.091 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: 78 Temperature: 1.350000 Total energy: -99.921656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.921656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.921656 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.155 local terms energy: -61.395291 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -250.869057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.869057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.869057 (E_RNA) where: Base-Base interactions energy: -167.801 where: short stacking energy: -67.567 Base-Backbone interact. energy: -0.291 local terms energy: -82.776839 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -246.989565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.989565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.989565 (E_RNA) where: Base-Base interactions energy: -172.279 where: short stacking energy: -65.827 Base-Backbone interact. energy: -0.546 local terms energy: -74.164155 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -11.832 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -204.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385311 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.348 local terms energy: -76.447390 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -206.918140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918140 (E_RNA) where: Base-Base interactions energy: -126.993 where: short stacking energy: -65.257 Base-Backbone interact. energy: -0.072 local terms energy: -79.853181 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -17.079 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -192.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.780729 (E_RNA) where: Base-Base interactions energy: -104.535 where: short stacking energy: -61.268 Base-Backbone interact. energy: -0.002 local terms energy: -88.244040 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -162.781793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.781793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.781793 (E_RNA) where: Base-Base interactions energy: -85.844 where: short stacking energy: -49.595 Base-Backbone interact. energy: 1.089 local terms energy: -78.026722 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -14.944 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -93.467248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.467248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.467248 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -18.980 Base-Backbone interact. energy: 1.243 local terms energy: -52.123674 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -127.885563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.885563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.885563 (E_RNA) where: Base-Base interactions energy: -61.705 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.137 local terms energy: -66.043578 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -82.022826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.022826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.022826 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.174 local terms energy: -52.626199 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -86.515243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.515243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.515243 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -18.985 Base-Backbone interact. energy: -0.771 local terms energy: -56.801008 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -240.166099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.166099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.166099 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.477 local terms energy: -80.807878 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -7.096 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -244.451718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451718 (E_RNA) where: Base-Base interactions energy: -158.605 where: short stacking energy: -58.086 Base-Backbone interact. energy: -0.382 local terms energy: -85.464825 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -224.355410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.355410 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.033 local terms energy: -88.928356 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -199.251941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.251941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.251941 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.730 local terms energy: -73.205294 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -5.765 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -181.276087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.276087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.276087 (E_RNA) where: Base-Base interactions energy: -104.887 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.086 local terms energy: -76.302466 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -173.151165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.151165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.151165 (E_RNA) where: Base-Base interactions energy: -99.681 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.964 local terms energy: -72.506510 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -105.813276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.813276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.813276 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.111 local terms energy: -61.145574 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.025 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -104.061952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.061952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.061952 (E_RNA) where: Base-Base interactions energy: -40.028 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.139 local terms energy: -63.894608 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -5.820 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -91.176611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.176611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.176611 (E_RNA) where: Base-Base interactions energy: -24.860 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.262 local terms energy: -66.054495 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -13.424 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -87.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.413122 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -30.119 Base-Backbone interact. energy: -0.624 local terms energy: -56.669316 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -4.838 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -240.751560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.751560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.751560 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.649 local terms energy: -79.604642 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -15.853 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -231.430987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.430987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.430987 (E_RNA) where: Base-Base interactions energy: -142.784 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.009 local terms energy: -88.637380 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -240.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.173445 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -60.251 Base-Backbone interact. energy: 0.547 local terms energy: -80.555739 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -12.951 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -168.405563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.405563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.405563 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.036 local terms energy: -80.261616 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -166.621176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.621176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.621176 (E_RNA) where: Base-Base interactions energy: -103.503 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.151 local terms energy: -62.966463 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -186.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.550081 (E_RNA) where: Base-Base interactions energy: -115.345 where: short stacking energy: -64.648 Base-Backbone interact. energy: 1.281 local terms energy: -72.486603 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -6.762 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -111.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.099788 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.121 local terms energy: -72.828913 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -97.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.718120 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -29.886 Base-Backbone interact. energy: 0.392 local terms energy: -58.228799 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -91.568963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.568963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.568963 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.023 local terms energy: -53.334934 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -83.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.397910 (E_RNA) where: Base-Base interactions energy: -21.499 where: short stacking energy: -18.954 Base-Backbone interact. energy: -0.027 local terms energy: -61.871983 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -239.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.264474 (E_RNA) where: Base-Base interactions energy: -159.739 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.063 local terms energy: -79.462876 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.749 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -222.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.189942 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.024 local terms energy: -89.373041 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -262.054820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.054820 (E_RNA) where: Base-Base interactions energy: -181.540 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.330 local terms energy: -80.184657 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.275 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -170.304405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.304405 (E_RNA) where: Base-Base interactions energy: -104.003 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.141 local terms energy: -66.160941 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -168.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.831829 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.186 local terms energy: -67.125718 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -173.941341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.941341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.941341 (E_RNA) where: Base-Base interactions energy: -98.840 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.118 local terms energy: -74.982873 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.449 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -147.612474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.612474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.612474 (E_RNA) where: Base-Base interactions energy: -82.050 where: short stacking energy: -46.082 Base-Backbone interact. energy: 0.523 local terms energy: -66.086442 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -84.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.810243 (E_RNA) where: Base-Base interactions energy: -29.642 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.069 local terms energy: -55.099021 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -89.393616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393616 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -27.299 Base-Backbone interact. energy: -0.018 local terms energy: -61.548235 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -86.787529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.787529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.787529 (E_RNA) where: Base-Base interactions energy: -27.957 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.478 local terms energy: -58.352243 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -249.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.472716 (E_RNA) where: Base-Base interactions energy: -162.800 where: short stacking energy: -64.044 Base-Backbone interact. energy: -0.813 local terms energy: -85.859543 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -239.290112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.290112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.290112 (E_RNA) where: Base-Base interactions energy: -160.510 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.090 local terms energy: -78.690347 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -221.234566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.234566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.234566 (E_RNA) where: Base-Base interactions energy: -135.999 where: short stacking energy: -72.976 Base-Backbone interact. energy: 2.309 local terms energy: -87.544239 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.285 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -168.038332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.038332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.038332 (E_RNA) where: Base-Base interactions energy: -91.301 where: short stacking energy: -47.288 Base-Backbone interact. energy: -0.132 local terms energy: -76.605103 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -10.036 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -165.022886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.022886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.022886 (E_RNA) where: Base-Base interactions energy: -90.087 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.103 local terms energy: -74.833427 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -7.841 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: 83 Temperature: 1.150000 Total energy: -159.122350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.122350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.122350 (E_RNA) where: Base-Base interactions energy: -90.085 where: short stacking energy: -42.532 Base-Backbone interact. energy: -1.398 local terms energy: -67.638770 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -146.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.786208 (E_RNA) where: Base-Base interactions energy: -77.283 where: short stacking energy: -39.093 Base-Backbone interact. energy: -0.414 local terms energy: -69.088508 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -101.689902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.689902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.689902 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -22.817 Base-Backbone interact. energy: -0.145 local terms energy: -56.728529 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -4.926 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -87.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.999999 (E_RNA) where: Base-Base interactions energy: -30.182 where: short stacking energy: -17.401 Base-Backbone interact. energy: 0.097 local terms energy: -57.915055 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -81.376232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.376232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.376232 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -29.644 Base-Backbone interact. energy: -1.428 local terms energy: -45.971477 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -0.931 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -255.519432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.519432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.519432 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.373 local terms energy: -76.908121 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.917 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -234.918754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.918754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918754 (E_RNA) where: Base-Base interactions energy: -157.204 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.158 local terms energy: -77.557100 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -6.313 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -198.981095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.981095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.981095 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.108 local terms energy: -81.448233 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -172.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.744202 (E_RNA) where: Base-Base interactions energy: -96.085 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.033 local terms energy: -76.626301 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -174.657895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.657895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.657895 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.943 local terms energy: -73.160560 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.507 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -187.134018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.134018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.134018 (E_RNA) where: Base-Base interactions energy: -111.838 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.209 local terms energy: -75.087509 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -120.003296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.003296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.003296 (E_RNA) where: Base-Base interactions energy: -49.417 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.099 local terms energy: -70.487585 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -133.910533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.910533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.910533 (E_RNA) where: Base-Base interactions energy: -79.647 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.095 local terms energy: -54.168773 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -82.212317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.212317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.212317 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.189 local terms energy: -48.538048 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -77.949092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.949092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.949092 (E_RNA) where: Base-Base interactions energy: -20.123 where: short stacking energy: -20.118 Base-Backbone interact. energy: 0.627 local terms energy: -58.452872 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -243.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.041007 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.099 local terms energy: -92.776493 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -23.194 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -234.584041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.584041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.584041 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.813 local terms energy: -90.519126 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -13.570 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -196.097607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.097607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.097607 (E_RNA) where: Base-Base interactions energy: -120.985 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.285 local terms energy: -74.827609 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -190.909608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.909608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.909608 (E_RNA) where: Base-Base interactions energy: -110.976 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.102 local terms energy: -79.831066 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -172.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.757441 (E_RNA) where: Base-Base interactions energy: -106.494 where: short stacking energy: -45.784 Base-Backbone interact. energy: 2.126 local terms energy: -68.389108 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -10.127 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -147.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788988 (E_RNA) where: Base-Base interactions energy: -80.591 where: short stacking energy: -44.323 Base-Backbone interact. energy: -0.140 local terms energy: -67.057832 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -152.172056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.172056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.172056 (E_RNA) where: Base-Base interactions energy: -82.087 where: short stacking energy: -41.158 Base-Backbone interact. energy: -0.052 local terms energy: -70.032547 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -5.577 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -97.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.808786 (E_RNA) where: Base-Base interactions energy: -43.991 where: short stacking energy: -24.489 Base-Backbone interact. energy: -0.948 local terms energy: -52.870550 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.644 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -93.862297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.862297 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.102 local terms energy: -57.074800 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -6.062 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -87.106521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.106521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.106521 (E_RNA) where: Base-Base interactions energy: -42.005 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.148 local terms energy: -44.954042 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -257.277302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277302 (E_RNA) where: Base-Base interactions energy: -171.915 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.226 local terms energy: -85.135935 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -233.864413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.864413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.864413 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -67.264 Base-Backbone interact. energy: 0.049 local terms energy: -84.907876 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.484 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -203.200187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.200187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.200187 (E_RNA) where: Base-Base interactions energy: -122.074 where: short stacking energy: -54.606 Base-Backbone interact. energy: 1.326 local terms energy: -82.451799 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -192.860893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.860893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.860893 (E_RNA) where: Base-Base interactions energy: -106.580 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.119 local terms energy: -86.162232 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -159.258652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.258652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.258652 (E_RNA) where: Base-Base interactions energy: -94.988 where: short stacking energy: -38.458 Base-Backbone interact. energy: 0.090 local terms energy: -64.360740 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -9.860 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -172.436741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.436741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.436741 (E_RNA) where: Base-Base interactions energy: -113.144 where: short stacking energy: -54.539 Base-Backbone interact. energy: -0.157 local terms energy: -59.135731 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -140.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.154392 (E_RNA) where: Base-Base interactions energy: -72.071 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.143 local terms energy: -67.940434 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -11.542 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -93.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.261086 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.044 local terms energy: -62.430694 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -96.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.568747 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -24.722 Base-Backbone interact. energy: 0.321 local terms energy: -59.651484 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -8.272 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -80.273376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.273376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.273376 (E_RNA) where: Base-Base interactions energy: -28.867 where: short stacking energy: -14.837 Base-Backbone interact. energy: -0.416 local terms energy: -50.990222 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -252.711689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.711689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.711689 (E_RNA) where: Base-Base interactions energy: -176.025 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.247 local terms energy: -76.439985 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -227.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425240 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.388 local terms energy: -83.327023 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -22.964 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -204.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.309486 (E_RNA) where: Base-Base interactions energy: -125.614 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.052 local terms energy: -78.643841 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -11.587 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -186.948466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.948466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.948466 (E_RNA) where: Base-Base interactions energy: -103.924 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.068 local terms energy: -82.957151 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -170.326218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.326218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.326218 (E_RNA) where: Base-Base interactions energy: -89.545 where: short stacking energy: -51.813 Base-Backbone interact. energy: -1.070 local terms energy: -79.710837 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -164.829038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.829038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.829038 (E_RNA) where: Base-Base interactions energy: -95.563 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.222 local terms energy: -69.043977 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -167.184431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.184431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.184431 (E_RNA) where: Base-Base interactions energy: -94.802 where: short stacking energy: -37.289 Base-Backbone interact. energy: -0.032 local terms energy: -72.349845 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -94.958929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.958929 (E_RNA) where: Base-Base interactions energy: -28.631 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.090 local terms energy: -66.238466 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -7.967 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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -92.960046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.960046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.960046 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.227 local terms energy: -57.202502 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -84.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.157082 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -22.986 Base-Backbone interact. energy: -0.897 local terms energy: -49.697771 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -233.561022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.561022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.561022 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.148 local terms energy: -69.477633 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -18.641 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -255.743175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.743175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.743175 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -63.137 Base-Backbone interact. energy: -0.343 local terms energy: -85.269896 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -22.075 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -168.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.392926 (E_RNA) where: Base-Base interactions energy: -97.755 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.698 local terms energy: -69.939544 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -193.292170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.292170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.292170 (E_RNA) where: Base-Base interactions energy: -120.167 where: short stacking energy: -58.188 Base-Backbone interact. energy: -0.023 local terms energy: -73.102913 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.200 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -173.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.356417 (E_RNA) where: Base-Base interactions energy: -103.081 where: short stacking energy: -51.539 Base-Backbone interact. energy: 0.765 local terms energy: -71.040234 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -16.263 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -183.556968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.556968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556968 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -52.084 Base-Backbone interact. energy: -0.084 local terms energy: -80.127152 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -96.241315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.241315 (E_RNA) where: Base-Base interactions energy: -43.522 where: short stacking energy: -35.281 Base-Backbone interact. energy: 0.264 local terms energy: -52.983253 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -154.654311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.654311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.654311 (E_RNA) where: Base-Base interactions energy: -93.391 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.073 local terms energy: -61.190241 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -91.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.838560 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -21.496 Base-Backbone interact. energy: 0.285 local terms energy: -61.694893 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -10.526 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -82.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.805843 (E_RNA) where: Base-Base interactions energy: -29.140 where: short stacking energy: -19.722 Base-Backbone interact. energy: -1.228 local terms energy: -52.437503 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -243.447765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.447765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.447765 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.583 local terms energy: -83.662310 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.642 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -241.116868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.116868 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -61.053 Base-Backbone interact. energy: 1.213 local terms energy: -83.803676 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -194.905492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.905492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.905492 (E_RNA) where: Base-Base interactions energy: -112.255 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.438 local terms energy: -82.212935 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -12.952 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: 89 Temperature: 1.050000 Total energy: -183.031300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.031300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.031300 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -54.660 Base-Backbone interact. energy: 0.617 local terms energy: -83.108932 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -15.424 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -194.738686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.738686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.738686 (E_RNA) where: Base-Base interactions energy: -116.441 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.090 local terms energy: -78.207361 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.162 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -175.515623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515623 (E_RNA) where: Base-Base interactions energy: -106.842 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.236 local terms energy: -68.436885 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.806 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -111.275988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.275988 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.395 local terms energy: -66.130026 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -158.468435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468435 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -41.288 Base-Backbone interact. energy: 1.169 local terms energy: -70.656229 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.478 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -110.869535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869535 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.138 local terms energy: -46.130217 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -1.537 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -83.937551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.937551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.937551 (E_RNA) where: Base-Base interactions energy: -33.016 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.084 local terms energy: -50.837533 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -257.787739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.787739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.787739 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.968 local terms energy: -81.969327 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -21.991 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -250.831008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.831008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.831008 (E_RNA) where: Base-Base interactions energy: -165.549 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.419 local terms energy: -84.863538 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.447 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -197.736698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.736698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.736698 (E_RNA) where: Base-Base interactions energy: -128.131 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.093 local terms energy: -69.512867 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -7.377 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -177.643747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.643747 (E_RNA) where: Base-Base interactions energy: -102.134 where: short stacking energy: -49.970 Base-Backbone interact. energy: 0.277 local terms energy: -75.786413 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -193.304142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.304142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.304142 (E_RNA) where: Base-Base interactions energy: -122.660 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.262 local terms energy: -70.382148 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -148.915305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.915305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.915305 (E_RNA) where: Base-Base interactions energy: -83.612 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.575 local terms energy: -64.728067 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -159.743919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.743919 (E_RNA) where: Base-Base interactions energy: -83.678 where: short stacking energy: -42.920 Base-Backbone interact. energy: 0.136 local terms energy: -76.201437 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -8.783 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -89.238512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238512 (E_RNA) where: Base-Base interactions energy: -30.401 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.256 local terms energy: -58.582065 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -10.218 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -101.640421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.640421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.640421 (E_RNA) where: Base-Base interactions energy: -39.740 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.202 local terms energy: -61.698936 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -91.901505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.901505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.901505 (E_RNA) where: Base-Base interactions energy: -28.999 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.093 local terms energy: -62.809206 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.353 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -242.967535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.967535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.967535 (E_RNA) where: Base-Base interactions energy: -161.077 where: short stacking energy: -63.399 Base-Backbone interact. energy: -0.048 local terms energy: -81.842320 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -19.418 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -248.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.481879 (E_RNA) where: Base-Base interactions energy: -164.243 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.333 local terms energy: -83.906299 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -18.208 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -198.186776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.186776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.186776 (E_RNA) where: Base-Base interactions energy: -127.279 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.168 local terms energy: -70.739640 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -192.404564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.404564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.404564 (E_RNA) where: Base-Base interactions energy: -119.405 where: short stacking energy: -52.402 Base-Backbone interact. energy: -0.340 local terms energy: -72.659527 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -176.685938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.685938 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -40.455 Base-Backbone interact. energy: -0.191 local terms energy: -76.459041 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.201 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -181.331961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.331961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.331961 (E_RNA) where: Base-Base interactions energy: -108.311 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.950 local terms energy: -72.071753 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -150.680452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.680452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.680452 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.118 local terms energy: -64.607196 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -122.320348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.320348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.320348 (E_RNA) where: Base-Base interactions energy: -62.502 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.160 local terms energy: -59.658589 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -12.139 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -106.198280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198280 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.196 local terms energy: -59.012393 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -104.755718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.755718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.755718 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.253 local terms energy: -65.060787 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -254.548730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548730 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -69.133 Base-Backbone interact. energy: 0.853 local terms energy: -90.971561 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -249.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.799655 (E_RNA) where: Base-Base interactions energy: -168.558 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.158 local terms energy: -81.083381 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -207.591496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.591496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.591496 (E_RNA) where: Base-Base interactions energy: -132.049 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.118 local terms energy: -75.424655 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -197.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.641739 (E_RNA) where: Base-Base interactions energy: -119.445 where: short stacking energy: -63.585 Base-Backbone interact. energy: -0.092 local terms energy: -78.104695 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -187.192680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.192680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.192680 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.490 local terms energy: -67.898268 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.184 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -173.077121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.077121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.077121 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.019 local terms energy: -72.885337 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -134.034506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.034506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.034506 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -32.064 Base-Backbone interact. energy: 0.229 local terms energy: -62.034378 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -96.362210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.362210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.362210 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.465 local terms energy: -55.809308 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -11.773 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -93.953491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953491 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.123 local terms energy: -52.275767 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -5.404 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: 92 Temperature: 1.350000 Total energy: -88.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.841627 (E_RNA) where: Base-Base interactions energy: -30.687 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.207 local terms energy: -57.947336 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.279 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -247.649115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.649115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649115 (E_RNA) where: Base-Base interactions energy: -161.638 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.467 local terms energy: -85.543601 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -256.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982975 (E_RNA) where: Base-Base interactions energy: -171.223 where: short stacking energy: -62.502 Base-Backbone interact. energy: 0.057 local terms energy: -85.816951 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.953 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -213.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.722678 (E_RNA) where: Base-Base interactions energy: -131.941 where: short stacking energy: -58.608 Base-Backbone interact. energy: -0.009 local terms energy: -81.772380 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -12.662 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -207.997717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.997717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.997717 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.107 local terms energy: -81.966228 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -17.381 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -176.402878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402878 (E_RNA) where: Base-Base interactions energy: -101.346 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.390 local terms energy: -74.666760 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -191.671046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.671046 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.232 local terms energy: -72.177012 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -8.917 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -146.404850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.404850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.404850 (E_RNA) where: Base-Base interactions energy: -79.002 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.044 local terms energy: -67.358644 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -88.773797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.773797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.773797 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -26.184 Base-Backbone interact. energy: -0.735 local terms energy: -51.209837 where: bonds (distance) C4'-P energy: -7.548 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -12.496 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -95.124374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124374 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -22.470 Base-Backbone interact. energy: -2.084 local terms energy: -54.185921 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -78.098816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.098816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.098816 (E_RNA) where: Base-Base interactions energy: -20.372 where: short stacking energy: -15.780 Base-Backbone interact. energy: 0.724 local terms energy: -58.450517 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -265.006370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.006370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.006370 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.221 local terms energy: -81.130331 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -21.318 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -246.330901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.330901 (E_RNA) where: Base-Base interactions energy: -156.429 where: short stacking energy: -65.050 Base-Backbone interact. energy: -1.891 local terms energy: -88.011074 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -21.547 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -210.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.119781 (E_RNA) where: Base-Base interactions energy: -124.294 where: short stacking energy: -67.763 Base-Backbone interact. energy: -0.007 local terms energy: -85.819181 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.496 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -210.831011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.831011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.831011 (E_RNA) where: Base-Base interactions energy: -122.533 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.199 local terms energy: -88.098435 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.101 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -186.457630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.457630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.457630 (E_RNA) where: Base-Base interactions energy: -113.206 where: short stacking energy: -54.323 Base-Backbone interact. energy: -0.298 local terms energy: -72.953834 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.511 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -180.467096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.467096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.467096 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.099 local terms energy: -72.633267 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -164.990523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.990523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.990523 (E_RNA) where: Base-Base interactions energy: -105.606 where: short stacking energy: -44.748 Base-Backbone interact. energy: 0.284 local terms energy: -59.668306 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -92.419566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.419566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.419566 (E_RNA) where: Base-Base interactions energy: -36.250 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.571 local terms energy: -55.598589 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -7.568 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -93.282618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282618 (E_RNA) where: Base-Base interactions energy: -36.130 where: short stacking energy: -23.953 Base-Backbone interact. energy: 0.140 local terms energy: -57.292609 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -10.001 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -81.431326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.431326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.431326 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -10.690 Base-Backbone interact. energy: -0.435 local terms energy: -41.250647 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -258.710710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.710710 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.171 local terms energy: -83.776776 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -246.970683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.970683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.970683 (E_RNA) where: Base-Base interactions energy: -164.810 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.178 local terms energy: -81.983017 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.168 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -203.759830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759830 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.074 local terms energy: -70.163037 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -189.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.123663 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.080 local terms energy: -73.090639 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -209.112428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.112428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.112428 (E_RNA) where: Base-Base interactions energy: -126.255 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.019 local terms energy: -82.838609 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -18.994 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -172.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.251171 (E_RNA) where: Base-Base interactions energy: -104.279 where: short stacking energy: -47.485 Base-Backbone interact. energy: 0.031 local terms energy: -68.003215 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -10.780 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -159.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.204207 (E_RNA) where: Base-Base interactions energy: -94.728 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.054 local terms energy: -64.421651 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -95.533290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.533290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.533290 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.139 local terms energy: -59.584103 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -81.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.543554 (E_RNA) where: Base-Base interactions energy: -24.142 where: short stacking energy: -22.817 Base-Backbone interact. energy: -0.277 local terms energy: -57.124087 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -97.235953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.235953 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.081 local terms energy: -57.118933 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -6.032 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -255.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.805924 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -60.583 Base-Backbone interact. energy: -1.041 local terms energy: -89.500261 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -260.348615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.348615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.348615 (E_RNA) where: Base-Base interactions energy: -188.437 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.318 local terms energy: -71.593609 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.716 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -191.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061469 (E_RNA) where: Base-Base interactions energy: -111.158 where: short stacking energy: -58.469 Base-Backbone interact. energy: -0.152 local terms energy: -79.751362 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -187.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568230 (E_RNA) where: Base-Base interactions energy: -103.847 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.895 local terms energy: -82.826769 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -170.476193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.476193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.476193 (E_RNA) where: Base-Base interactions energy: -106.136 where: short stacking energy: -42.734 Base-Backbone interact. energy: -1.301 local terms energy: -63.039768 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.050 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -187.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.411188 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.467 local terms energy: -74.520433 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -146.565998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.565998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.565998 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -38.587 Base-Backbone interact. energy: 0.468 local terms energy: -59.324768 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -86.910474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.910474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.910474 (E_RNA) where: Base-Base interactions energy: -35.065 where: short stacking energy: -23.877 Base-Backbone interact. energy: 0.107 local terms energy: -51.952797 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -93.054987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.054987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.054987 (E_RNA) where: Base-Base interactions energy: -30.958 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.190 local terms energy: -61.906373 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -3.929 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -81.067278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.067278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.067278 (E_RNA) where: Base-Base interactions energy: -22.896 where: short stacking energy: -17.061 Base-Backbone interact. energy: -0.697 local terms energy: -57.474247 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -11.664 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -257.448097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.448097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.448097 (E_RNA) where: Base-Base interactions energy: -168.385 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.179 local terms energy: -88.883335 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -244.335803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.335803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.335803 (E_RNA) where: Base-Base interactions energy: -161.285 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.153 local terms energy: -82.897699 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -214.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.834662 (E_RNA) where: Base-Base interactions energy: -134.108 where: short stacking energy: -54.955 Base-Backbone interact. energy: -0.277 local terms energy: -80.450218 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -189.119244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.119244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.119244 (E_RNA) where: Base-Base interactions energy: -121.330 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.351 local terms energy: -67.438562 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -12.152 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -175.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.068931 (E_RNA) where: Base-Base interactions energy: -106.529 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.154 local terms energy: -68.385839 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -12.296 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -175.322879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.322879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.322879 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -48.674 Base-Backbone interact. energy: -0.761 local terms energy: -74.498476 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.851 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -146.606296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.606296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.606296 (E_RNA) where: Base-Base interactions energy: -83.935 where: short stacking energy: -38.588 Base-Backbone interact. energy: -0.377 local terms energy: -62.294180 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -99.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.724676 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.049 local terms energy: -61.982100 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -82.132465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.132465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.132465 (E_RNA) where: Base-Base interactions energy: -25.502 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.136 local terms energy: -56.494456 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -83.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.011765 (E_RNA) where: Base-Base interactions energy: -38.220 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.383 local terms energy: -44.409057 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -255.395913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.395913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.395913 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.046 local terms energy: -79.171121 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -13.560 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -247.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139649 (E_RNA) where: Base-Base interactions energy: -159.687 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.125 local terms energy: -87.327947 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -196.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.980367 (E_RNA) where: Base-Base interactions energy: -120.482 where: short stacking energy: -65.611 Base-Backbone interact. energy: 0.688 local terms energy: -77.186046 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.677 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -186.676603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.676603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.676603 (E_RNA) where: Base-Base interactions energy: -111.893 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.476 local terms energy: -74.306849 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -171.511335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.511335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.511335 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.739 local terms energy: -73.019211 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -172.018331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.018331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.018331 (E_RNA) where: Base-Base interactions energy: -99.217 where: short stacking energy: -63.370 Base-Backbone interact. energy: -0.077 local terms energy: -72.724598 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -17.222 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -153.963267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.963267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.963267 (E_RNA) where: Base-Base interactions energy: -81.893 where: short stacking energy: -48.681 Base-Backbone interact. energy: 1.813 local terms energy: -73.883854 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -9.618 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -86.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.193133 (E_RNA) where: Base-Base interactions energy: -26.925 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.117 local terms energy: -59.151136 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -80.728883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.728883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.728883 (E_RNA) where: Base-Base interactions energy: -22.312 where: short stacking energy: -12.895 Base-Backbone interact. energy: -0.315 local terms energy: -58.101606 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -85.286891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.286891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.286891 (E_RNA) where: Base-Base interactions energy: -25.043 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.115 local terms energy: -60.129815 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -251.905185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.905185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.905185 (E_RNA) where: Base-Base interactions energy: -171.154 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.142 local terms energy: -80.609104 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.594 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -252.183276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.183276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.183276 (E_RNA) where: Base-Base interactions energy: -175.191 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.105 local terms energy: -76.887436 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -19.385 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -200.889985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889985 (E_RNA) where: Base-Base interactions energy: -118.570 where: short stacking energy: -51.399 Base-Backbone interact. energy: -0.229 local terms energy: -82.090599 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -13.320 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -178.273798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.273798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.273798 (E_RNA) where: Base-Base interactions energy: -101.004 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.004 local terms energy: -77.265855 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -16.191 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -180.033002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.033002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.033002 (E_RNA) where: Base-Base interactions energy: -110.140 where: short stacking energy: -46.368 Base-Backbone interact. energy: 0.542 local terms energy: -70.434952 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -163.194010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.194010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.194010 (E_RNA) where: Base-Base interactions energy: -106.174 where: short stacking energy: -46.300 Base-Backbone interact. energy: 1.288 local terms energy: -58.307822 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -10.388 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -176.955569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.955569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.955569 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.353 local terms energy: -73.367653 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -103.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.705965 (E_RNA) where: Base-Base interactions energy: -45.349 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.356 local terms energy: -58.001081 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -82.154431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.154431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.154431 (E_RNA) where: Base-Base interactions energy: -16.775 where: short stacking energy: -14.915 Base-Backbone interact. energy: 1.032 local terms energy: -66.411909 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -104.337388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.337388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.337388 (E_RNA) where: Base-Base interactions energy: -55.658 where: short stacking energy: -24.931 Base-Backbone interact. energy: -0.218 local terms energy: -48.461363 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -239.776312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.776312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776312 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -67.057 Base-Backbone interact. energy: -1.243 local terms energy: -82.955097 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.949 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -249.341281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.341281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.341281 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.186 local terms energy: -80.706239 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -205.715369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.715369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.715369 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -63.576 Base-Backbone interact. energy: -0.005 local terms energy: -83.061396 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -191.118188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.118188 (E_RNA) where: Base-Base interactions energy: -105.307 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.014 local terms energy: -85.796547 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -178.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.585270 (E_RNA) where: Base-Base interactions energy: -100.189 where: short stacking energy: -48.635 Base-Backbone interact. energy: 0.362 local terms energy: -78.758750 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -179.613453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.613453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.613453 (E_RNA) where: Base-Base interactions energy: -104.907 where: short stacking energy: -45.644 Base-Backbone interact. energy: 0.185 local terms energy: -74.892070 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -102.845585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.845585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845585 (E_RNA) where: Base-Base interactions energy: -43.254 where: short stacking energy: -28.974 Base-Backbone interact. energy: -0.057 local terms energy: -59.534176 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -98.640765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.640765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.640765 (E_RNA) where: Base-Base interactions energy: -41.195 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.515 local terms energy: -56.931521 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -134.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.726631 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -36.117 Base-Backbone interact. energy: 2.476 local terms energy: -59.080715 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -89.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.581574 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -21.966 Base-Backbone interact. energy: 0.236 local terms energy: -53.236105 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -245.046481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.046481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.046481 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -64.879 Base-Backbone interact. energy: -1.409 local terms energy: -87.638186 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -216.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.715482 (E_RNA) where: Base-Base interactions energy: -128.275 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.024 local terms energy: -88.415845 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -263.272252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.272252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.272252 (E_RNA) where: Base-Base interactions energy: -184.345 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.220 local terms energy: -78.707115 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -194.426588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.426588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.426588 (E_RNA) where: Base-Base interactions energy: -123.742 where: short stacking energy: -57.096 Base-Backbone interact. energy: 0.575 local terms energy: -71.259953 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -17.608 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: 101 Temperature: 1.100000 Total energy: -181.722597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.722597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.722597 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.058 local terms energy: -72.716204 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -186.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.474891 (E_RNA) where: Base-Base interactions energy: -106.664 where: short stacking energy: -47.211 Base-Backbone interact. energy: -0.163 local terms energy: -79.647935 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -107.400605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400605 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.381 local terms energy: -57.568332 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -123.609473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.609473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.609473 (E_RNA) where: Base-Base interactions energy: -72.231 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.407 local terms energy: -50.971396 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -82.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457203 (E_RNA) where: Base-Base interactions energy: -25.716 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.065 local terms energy: -56.676594 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -93.105924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.105924 (E_RNA) where: Base-Base interactions energy: -29.805 where: short stacking energy: -28.114 Base-Backbone interact. energy: -0.149 local terms energy: -63.151944 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -5.285 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -249.169697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.169697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.169697 (E_RNA) where: Base-Base interactions energy: -155.325 where: short stacking energy: -62.990 Base-Backbone interact. energy: -1.698 local terms energy: -92.147253 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -208.381768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.381768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.381768 (E_RNA) where: Base-Base interactions energy: -119.769 where: short stacking energy: -58.615 Base-Backbone interact. energy: 0.956 local terms energy: -89.568511 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.731 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -202.595918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.595918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.595918 (E_RNA) where: Base-Base interactions energy: -125.421 where: short stacking energy: -66.148 Base-Backbone interact. energy: -0.393 local terms energy: -76.781859 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -20.167 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -246.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.119550 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.515 local terms energy: -74.728090 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -198.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.554269 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.004 local terms energy: -87.611130 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -25.943 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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -184.245737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.245737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.245737 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.072 local terms energy: -73.688554 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -16.303 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -95.438659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438659 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -33.536 Base-Backbone interact. energy: 0.838 local terms energy: -61.962062 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -11.800 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -83.484045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.484045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.484045 (E_RNA) where: Base-Base interactions energy: -26.195 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.267 local terms energy: -57.022059 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -0.024 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -83.048692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.048692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.048692 (E_RNA) where: Base-Base interactions energy: -34.935 where: short stacking energy: -18.685 Base-Backbone interact. energy: 0.832 local terms energy: -48.946028 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -90.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.430065 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -29.688 Base-Backbone interact. energy: 0.092 local terms energy: -58.551027 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -4.411 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -246.538201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.538201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.538201 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.195 local terms energy: -87.640927 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -202.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.496693 (E_RNA) where: Base-Base interactions energy: -128.358 where: short stacking energy: -56.629 Base-Backbone interact. energy: 1.494 local terms energy: -75.633507 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -211.426349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.426349 (E_RNA) where: Base-Base interactions energy: -122.164 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.022 local terms energy: -89.239931 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -22.342 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -190.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.283311 (E_RNA) where: Base-Base interactions energy: -111.906 where: short stacking energy: -64.739 Base-Backbone interact. energy: -1.010 local terms energy: -77.367465 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -231.353781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.353781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.353781 (E_RNA) where: Base-Base interactions energy: -154.149 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.588 local terms energy: -76.616138 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -177.974177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.974177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.974177 (E_RNA) where: Base-Base interactions energy: -102.454 where: short stacking energy: -49.826 Base-Backbone interact. energy: 0.562 local terms energy: -76.082209 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.220 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -103.021002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.021002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021002 (E_RNA) where: Base-Base interactions energy: -44.123 where: short stacking energy: -42.497 Base-Backbone interact. energy: -0.083 local terms energy: -58.814984 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -88.908412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908412 (E_RNA) where: Base-Base interactions energy: -38.755 where: short stacking energy: -26.406 Base-Backbone interact. energy: 0.555 local terms energy: -50.708602 where: bonds (distance) C4'-P energy: -6.808 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -81.061046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.061046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.061046 (E_RNA) where: Base-Base interactions energy: -21.232 where: short stacking energy: -21.232 Base-Backbone interact. energy: -0.111 local terms energy: -59.717872 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -82.389966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.389966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.389966 (E_RNA) where: Base-Base interactions energy: -33.678 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.852 local terms energy: -47.859922 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -251.767428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.767428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767428 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -68.153 Base-Backbone interact. energy: 0.918 local terms energy: -75.991428 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -19.692 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: 104 Temperature: 0.950000 Total energy: -214.144589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.144589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.144589 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.141 local terms energy: -78.106237 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -220.201950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.201950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.201950 (E_RNA) where: Base-Base interactions energy: -135.796 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.015 local terms energy: -84.390653 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -194.017516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.017516 (E_RNA) where: Base-Base interactions energy: -117.608 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.002 local terms energy: -76.407306 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -17.040 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -227.616645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.616645 (E_RNA) where: Base-Base interactions energy: -151.290 where: short stacking energy: -54.498 Base-Backbone interact. energy: -0.593 local terms energy: -75.733820 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.609 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -162.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.917872 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.639 local terms energy: -68.435138 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -104.639156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.639156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639156 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -38.085 Base-Backbone interact. energy: -0.106 local terms energy: -64.385245 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -101.798414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.798414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.798414 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.463 local terms energy: -61.850510 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -84.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.331616 (E_RNA) where: Base-Base interactions energy: -28.313 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.130 local terms energy: -55.888831 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -87.341721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.341721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.341721 (E_RNA) where: Base-Base interactions energy: -40.981 where: short stacking energy: -36.557 Base-Backbone interact. energy: -0.058 local terms energy: -46.302916 where: bonds (distance) C4'-P energy: -6.534 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -252.544880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.544880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544880 (E_RNA) where: Base-Base interactions energy: -166.145 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.218 local terms energy: -86.182314 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -19.400 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -217.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.095679 (E_RNA) where: Base-Base interactions energy: -136.592 where: short stacking energy: -54.187 Base-Backbone interact. energy: -0.400 local terms energy: -80.103617 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -13.276 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -197.556266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.556266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.556266 (E_RNA) where: Base-Base interactions energy: -114.234 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.127 local terms energy: -83.195268 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -221.499588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499588 (E_RNA) where: Base-Base interactions energy: -145.249 where: short stacking energy: -56.637 Base-Backbone interact. energy: -0.084 local terms energy: -76.166851 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -13.660 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: 105 Temperature: 1.100000 Total energy: -192.291840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291840 (E_RNA) where: Base-Base interactions energy: -117.506 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.035 local terms energy: -74.750513 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -158.866929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.866929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.866929 (E_RNA) where: Base-Base interactions energy: -99.208 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.304 local terms energy: -59.355738 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -8.025 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -106.047747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.047747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.047747 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.146 local terms energy: -67.079346 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -90.433994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433994 (E_RNA) where: Base-Base interactions energy: -16.608 where: short stacking energy: -16.708 Base-Backbone interact. energy: -0.067 local terms energy: -73.758818 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -6.266 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -89.682024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.682024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.682024 (E_RNA) where: Base-Base interactions energy: -31.269 where: short stacking energy: -29.568 Base-Backbone interact. energy: -0.047 local terms energy: -58.365935 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -3.063 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -89.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.090342 (E_RNA) where: Base-Base interactions energy: -28.386 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.247 local terms energy: -60.457405 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -9.532 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -234.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.454403 (E_RNA) where: Base-Base interactions energy: -152.014 where: short stacking energy: -67.774 Base-Backbone interact. energy: 0.347 local terms energy: -82.786680 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.606 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -214.962737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962737 (E_RNA) where: Base-Base interactions energy: -124.490 where: short stacking energy: -66.039 Base-Backbone interact. energy: -1.296 local terms energy: -89.176387 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -231.817800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.817800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.817800 (E_RNA) where: Base-Base interactions energy: -142.684 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.355 local terms energy: -88.778985 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -200.093812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.093812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.093812 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.013 local terms energy: -80.972969 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -17.457 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -174.458313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.458313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.458313 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.176 local terms energy: -69.622185 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -175.463980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.463980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.463980 (E_RNA) where: Base-Base interactions energy: -100.347 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.467 local terms energy: -74.649462 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -101.682220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682220 (E_RNA) where: Base-Base interactions energy: -42.613 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.355 local terms energy: -58.714151 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -0.097 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -92.428270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428270 (E_RNA) where: Base-Base interactions energy: -35.800 where: short stacking energy: -35.800 Base-Backbone interact. energy: -0.196 local terms energy: -56.431583 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -83.710045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.710045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.710045 (E_RNA) where: Base-Base interactions energy: -29.304 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.210 local terms energy: -54.196021 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -81.173761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.173761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.173761 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.084 local terms energy: -55.087848 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -247.275884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.275884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.275884 (E_RNA) where: Base-Base interactions energy: -168.754 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.288 local terms energy: -78.233573 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -19.329 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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -234.570434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.570434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.570434 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.534 local terms energy: -72.746616 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -19.457 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -197.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.300821 (E_RNA) where: Base-Base interactions energy: -119.080 where: short stacking energy: -62.159 Base-Backbone interact. energy: -1.040 local terms energy: -77.181333 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.113 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -177.570285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.570285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.570285 (E_RNA) where: Base-Base interactions energy: -105.103 where: short stacking energy: -48.978 Base-Backbone interact. energy: 0.028 local terms energy: -72.495473 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -162.855610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.855610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.855610 (E_RNA) where: Base-Base interactions energy: -96.306 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.588 local terms energy: -65.961789 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -10.591 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -176.604967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.604967 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -51.404 Base-Backbone interact. energy: -1.065 local terms energy: -74.121277 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -95.869811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869811 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.302 local terms energy: -56.372159 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -100.750002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.750002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750002 (E_RNA) where: Base-Base interactions energy: -39.125 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.519 local terms energy: -61.106261 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -84.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.604593 (E_RNA) where: Base-Base interactions energy: -30.278 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.300 local terms energy: -54.026380 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -91.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831001 (E_RNA) where: Base-Base interactions energy: -31.098 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.083 local terms energy: -60.649306 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -236.259690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.259690 (E_RNA) where: Base-Base interactions energy: -158.820 where: short stacking energy: -73.645 Base-Backbone interact. energy: 0.390 local terms energy: -77.829566 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -17.979 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -233.702280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.702280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.702280 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.040 local terms energy: -75.429745 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -6.074 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -186.440071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.440071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.440071 (E_RNA) where: Base-Base interactions energy: -108.109 where: short stacking energy: -60.544 Base-Backbone interact. energy: -0.042 local terms energy: -78.288931 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -189.300248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.300248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.300248 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -53.180 Base-Backbone interact. energy: -0.447 local terms energy: -65.945880 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -186.917164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.917164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.917164 (E_RNA) where: Base-Base interactions energy: -118.455 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.184 local terms energy: -68.278226 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.605 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -158.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.187225 (E_RNA) where: Base-Base interactions energy: -90.978 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.353 local terms energy: -66.856251 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -95.416781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.416781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.416781 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.087 local terms energy: -60.611778 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -7.946 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -135.978363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.978363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.978363 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.165 local terms energy: -61.357664 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -85.871107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.871107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.871107 (E_RNA) where: Base-Base interactions energy: -34.182 where: short stacking energy: -25.144 Base-Backbone interact. energy: -0.154 local terms energy: -51.535193 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -14.567 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -94.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.704369 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.274 local terms energy: -58.882411 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -247.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.246922 (E_RNA) where: Base-Base interactions energy: -161.709 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.308 local terms energy: -85.229587 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -10.014 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -227.917863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.917863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.917863 (E_RNA) where: Base-Base interactions energy: -147.914 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.085 local terms energy: -79.919008 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -195.584098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.584098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.584098 (E_RNA) where: Base-Base interactions energy: -123.444 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.018 local terms energy: -72.121199 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -210.118042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118042 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.053 local terms energy: -78.581928 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.537 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -196.692836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.692836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.692836 (E_RNA) where: Base-Base interactions energy: -130.200 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.116 local terms energy: -66.376695 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -112.865146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.865146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.865146 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -44.746 Base-Backbone interact. energy: 0.681 local terms energy: -68.281996 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -11.304 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -158.648030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.648030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.648030 (E_RNA) where: Base-Base interactions energy: -87.252 where: short stacking energy: -46.707 Base-Backbone interact. energy: -0.050 local terms energy: -71.345967 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -100.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.736464 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.237 local terms energy: -64.554778 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.477098 (E_RNA) where: Base-Base interactions energy: -82.190 where: short stacking energy: -40.386 Base-Backbone interact. energy: -0.305 local terms energy: -59.981617 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -83.864448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.864448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.864448 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -24.137 Base-Backbone interact. energy: 0.458 local terms energy: -50.142409 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -228.933576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.933576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.933576 (E_RNA) where: Base-Base interactions energy: -153.128 where: short stacking energy: -65.202 Base-Backbone interact. energy: -0.064 local terms energy: -75.741578 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -243.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.931533 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.934 local terms energy: -77.329216 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -199.563253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.563253 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.087 local terms energy: -72.078205 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -8.480 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -191.598118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.598118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.598118 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.009 local terms energy: -84.967750 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -17.347 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -175.695946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.695946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.695946 (E_RNA) where: Base-Base interactions energy: -103.555 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.063 local terms energy: -72.078366 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -13.674 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -131.755524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.755524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.755524 (E_RNA) where: Base-Base interactions energy: -60.087 where: short stacking energy: -51.865 Base-Backbone interact. energy: -0.933 local terms energy: -70.735070 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -148.765814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.765814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.765814 (E_RNA) where: Base-Base interactions energy: -99.667 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.166 local terms energy: -48.932499 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -92.913341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.913341 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -30.676 Base-Backbone interact. energy: 0.179 local terms energy: -50.511438 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -129.096182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.096182 (E_RNA) where: Base-Base interactions energy: -66.543 where: short stacking energy: -28.982 Base-Backbone interact. energy: -0.316 local terms energy: -62.237113 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.660418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.660418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.660418 (E_RNA) where: Base-Base interactions energy: -32.294 where: short stacking energy: -22.881 Base-Backbone interact. energy: -0.283 local terms energy: -50.083704 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -234.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.233055 (E_RNA) where: Base-Base interactions energy: -148.077 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.079 local terms energy: -86.076935 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -241.018441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.018441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.018441 (E_RNA) where: Base-Base interactions energy: -150.657 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.210 local terms energy: -90.151081 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.129 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -199.057256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057256 (E_RNA) where: Base-Base interactions energy: -118.313 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.770 local terms energy: -79.974397 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.928 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: 111 Temperature: 1.050000 Total energy: -197.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.077751 (E_RNA) where: Base-Base interactions energy: -114.309 where: short stacking energy: -61.175 Base-Backbone interact. energy: -2.107 local terms energy: -80.661793 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -174.123293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.123293 (E_RNA) where: Base-Base interactions energy: -92.807 where: short stacking energy: -42.546 Base-Backbone interact. energy: -1.247 local terms energy: -80.069526 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -12.021 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -163.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.344924 (E_RNA) where: Base-Base interactions energy: -90.649 where: short stacking energy: -43.162 Base-Backbone interact. energy: 0.098 local terms energy: -72.794429 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -11.730 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -94.877572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877572 (E_RNA) where: Base-Base interactions energy: -30.564 where: short stacking energy: -29.144 Base-Backbone interact. energy: -0.220 local terms energy: -64.093312 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -94.309034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.309034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.309034 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.679 local terms energy: -57.416397 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -91.574318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.574318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.574318 (E_RNA) where: Base-Base interactions energy: -32.608 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.119 local terms energy: -58.847181 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -83.748453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.748453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.748453 (E_RNA) where: Base-Base interactions energy: -31.018 where: short stacking energy: -23.468 Base-Backbone interact. energy: 0.860 local terms energy: -53.591148 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -3.864 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -244.858378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.858378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.858378 (E_RNA) where: Base-Base interactions energy: -161.495 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.158 local terms energy: -83.205630 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -20.876 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -241.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.452136 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.835 local terms energy: -85.074456 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.561 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -205.954895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.954895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.954895 (E_RNA) where: Base-Base interactions energy: -125.354 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.106 local terms energy: -80.494171 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.867 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -165.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.436099 (E_RNA) where: Base-Base interactions energy: -89.436 where: short stacking energy: -45.552 Base-Backbone interact. energy: -0.282 local terms energy: -75.718076 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -188.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.433013 (E_RNA) where: Base-Base interactions energy: -112.743 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.301 local terms energy: -75.389488 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -8.289 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -166.561590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.561590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.561590 (E_RNA) where: Base-Base interactions energy: -103.452 where: short stacking energy: -44.226 Base-Backbone interact. energy: -0.329 local terms energy: -62.780350 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -4.021 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -109.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.337515 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -49.017 Base-Backbone interact. energy: 1.204 local terms energy: -61.524280 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -8.013 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: 112 Temperature: 1.250000 Total energy: -94.425877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.425877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.425877 (E_RNA) where: Base-Base interactions energy: -31.726 where: short stacking energy: -31.726 Base-Backbone interact. energy: -0.064 local terms energy: -62.635877 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -88.404031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.404031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.404031 (E_RNA) where: Base-Base interactions energy: -38.025 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.213 local terms energy: -50.166394 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -77.432800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.432800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.432800 (E_RNA) where: Base-Base interactions energy: -23.054 where: short stacking energy: -22.994 Base-Backbone interact. energy: -0.593 local terms energy: -53.786233 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -5.953 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -245.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.089477 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -70.755 Base-Backbone interact. energy: -1.283 local terms energy: -83.473557 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.052 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -243.464813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464813 (E_RNA) where: Base-Base interactions energy: -165.374 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.206 local terms energy: -77.884482 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.353 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -215.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.739781 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.101 local terms energy: -77.582060 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -212.591711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591711 (E_RNA) where: Base-Base interactions energy: -137.299 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.053 local terms energy: -75.239882 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -200.944632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.944632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.944632 (E_RNA) where: Base-Base interactions energy: -129.846 where: short stacking energy: -61.823 Base-Backbone interact. energy: -1.178 local terms energy: -69.920229 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -133.846146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.846146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.846146 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -46.974 Base-Backbone interact. energy: -0.092 local terms energy: -72.676909 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -158.327901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.327901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.327901 (E_RNA) where: Base-Base interactions energy: -93.465 where: short stacking energy: -37.694 Base-Backbone interact. energy: 0.371 local terms energy: -65.233552 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -91.867824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.867824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.867824 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.042 local terms energy: -61.249401 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -7.396 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -94.721028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.721028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.721028 (E_RNA) where: Base-Base interactions energy: -45.384 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.264 local terms energy: -49.073062 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -92.988825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.988825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.988825 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.285 local terms energy: -48.672434 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: 1.935 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -253.673584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.673584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.673584 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.089 local terms energy: -78.776295 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -238.074112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074112 (E_RNA) where: Base-Base interactions energy: -154.338 where: short stacking energy: -62.633 Base-Backbone interact. energy: -0.757 local terms energy: -82.978247 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -210.787949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.787949 (E_RNA) where: Base-Base interactions energy: -137.773 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.173 local terms energy: -72.842157 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -201.383192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.383192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.383192 (E_RNA) where: Base-Base interactions energy: -120.757 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.148 local terms energy: -80.478808 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -206.012880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012880 (E_RNA) where: Base-Base interactions energy: -136.413 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.275 local terms energy: -69.324790 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -119.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.563833 (E_RNA) where: Base-Base interactions energy: -57.077 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.822 local terms energy: -61.665308 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -9.303 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -161.814418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.814418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.814418 (E_RNA) where: Base-Base interactions energy: -111.636 where: short stacking energy: -36.631 Base-Backbone interact. energy: 2.439 local terms energy: -52.617515 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -115.719107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.719107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.719107 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.007 local terms energy: -44.971525 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -79.287315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.287315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.287315 (E_RNA) where: Base-Base interactions energy: -23.442 where: short stacking energy: -23.442 Base-Backbone interact. energy: -0.889 local terms energy: -54.955899 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.506199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.506199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.506199 (E_RNA) where: Base-Base interactions energy: -25.696 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.134 local terms energy: -54.676138 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: 1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -259.856914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.856914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.856914 (E_RNA) where: Base-Base interactions energy: -181.847 where: short stacking energy: -72.423 Base-Backbone interact. energy: 1.156 local terms energy: -79.165866 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -255.121158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.121158 (E_RNA) where: Base-Base interactions energy: -171.173 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.344 local terms energy: -83.604447 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -21.374 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -212.665072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665072 (E_RNA) where: Base-Base interactions energy: -141.791 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.101 local terms energy: -70.772892 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -201.609990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.609990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.609990 (E_RNA) where: Base-Base interactions energy: -132.795 where: short stacking energy: -46.375 Base-Backbone interact. energy: -2.021 local terms energy: -66.793526 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -200.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.304216 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.784 local terms energy: -62.526615 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -165.826432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.826432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.826432 (E_RNA) where: Base-Base interactions energy: -102.290 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.195 local terms energy: -63.342126 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -9.404 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -110.507777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.507777 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.167 local terms energy: -71.568873 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -93.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784008 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.640 local terms energy: -48.156400 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -95.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.386620 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.207 local terms energy: -51.728010 where: bonds (distance) C4'-P energy: -6.296 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -90.437205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.437205 (E_RNA) where: Base-Base interactions energy: -33.922 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.255 local terms energy: -56.259550 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -6.024 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -260.651279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.651279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.651279 (E_RNA) where: Base-Base interactions energy: -177.579 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.334 local terms energy: -82.739004 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -242.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.028757 (E_RNA) where: Base-Base interactions energy: -157.363 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.263 local terms energy: -84.402742 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -224.301530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.301530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301530 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -56.277 Base-Backbone interact. energy: 0.041 local terms energy: -73.402275 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -15.900 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -214.636224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.636224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.636224 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.051 local terms energy: -78.168272 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -207.435293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.435293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.435293 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.241 local terms energy: -68.636002 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -0.614 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: 116 Temperature: 1.150000 Total energy: -165.361443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.361443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.361443 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -40.432 Base-Backbone interact. energy: 0.445 local terms energy: -69.524149 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -101.163982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.163982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.163982 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -31.478 Base-Backbone interact. energy: -0.108 local terms energy: -67.163658 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.908 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -92.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.387176 (E_RNA) where: Base-Base interactions energy: -35.504 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.665 local terms energy: -56.218560 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -95.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.248535 (E_RNA) where: Base-Base interactions energy: -42.934 where: short stacking energy: -22.054 Base-Backbone interact. energy: 1.363 local terms energy: -53.677772 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -85.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.882379 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.029 local terms energy: -52.122525 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -265.694691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.694691 (E_RNA) where: Base-Base interactions energy: -178.721 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.916 local terms energy: -86.058331 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -236.380867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.380867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.380867 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.355 local terms energy: -82.396725 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -19.278 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -238.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.152006 (E_RNA) where: Base-Base interactions energy: -154.789 where: short stacking energy: -70.284 Base-Backbone interact. energy: 6.473 local terms energy: -89.836420 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -20.319 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -216.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.682297 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.879 local terms energy: -76.520292 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -215.604931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.604931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.604931 (E_RNA) where: Base-Base interactions energy: -134.041 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.186 local terms energy: -81.377180 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -158.716024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.716024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.716024 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -40.282 Base-Backbone interact. energy: 0.759 local terms energy: -77.656233 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -160.690480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.690480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.690480 (E_RNA) where: Base-Base interactions energy: -84.276 where: short stacking energy: -33.524 Base-Backbone interact. energy: 0.337 local terms energy: -76.750867 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -106.579056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.579056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.579056 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.047 local terms energy: -71.785794 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -11.186 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -92.249981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.249981 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.123 local terms energy: -55.014666 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -80.650322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.650322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.650322 (E_RNA) where: Base-Base interactions energy: -31.790 where: short stacking energy: -20.835 Base-Backbone interact. energy: 0.323 local terms energy: -49.183065 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -256.697263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697263 (E_RNA) where: Base-Base interactions energy: -163.986 where: short stacking energy: -70.931 Base-Backbone interact. energy: -1.250 local terms energy: -91.462053 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -230.474516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474516 (E_RNA) where: Base-Base interactions energy: -145.671 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.705 local terms energy: -84.097862 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -245.039403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.039403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.039403 (E_RNA) where: Base-Base interactions energy: -169.538 where: short stacking energy: -68.640 Base-Backbone interact. energy: 0.116 local terms energy: -75.617190 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -219.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.506029 (E_RNA) where: Base-Base interactions energy: -146.110 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.180 local terms energy: -73.216384 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -18.858 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -201.105719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.105719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.105719 (E_RNA) where: Base-Base interactions energy: -127.934 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.136 local terms energy: -73.036603 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -13.556 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -168.972444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972444 (E_RNA) where: Base-Base interactions energy: -93.728 where: short stacking energy: -41.003 Base-Backbone interact. energy: -1.213 local terms energy: -74.031678 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -162.497830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.497830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.497830 (E_RNA) where: Base-Base interactions energy: -95.124 where: short stacking energy: -41.731 Base-Backbone interact. energy: 0.022 local terms energy: -67.395157 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -7.403 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -107.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.650849 (E_RNA) where: Base-Base interactions energy: -38.687 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.118 local terms energy: -68.845851 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -83.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633457 (E_RNA) where: Base-Base interactions energy: -30.371 where: short stacking energy: -29.752 Base-Backbone interact. energy: 1.102 local terms energy: -54.364856 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -79.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267673 (E_RNA) where: Base-Base interactions energy: -21.962 where: short stacking energy: -17.931 Base-Backbone interact. energy: -0.076 local terms energy: -57.230024 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: 0.024 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -262.318372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.318372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.318372 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.547 local terms energy: -74.706334 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -246.757591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.757591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.757591 (E_RNA) where: Base-Base interactions energy: -165.947 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.234 local terms energy: -80.576963 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -220.722444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722444 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -57.219 Base-Backbone interact. energy: -0.490 local terms energy: -80.299485 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -223.711459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.711459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.711459 (E_RNA) where: Base-Base interactions energy: -147.443 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.114 local terms energy: -76.154909 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -18.553 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -201.512455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512455 (E_RNA) where: Base-Base interactions energy: -128.045 where: short stacking energy: -60.705 Base-Backbone interact. energy: 0.059 local terms energy: -73.526944 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.284 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -172.119560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.119560 (E_RNA) where: Base-Base interactions energy: -106.647 where: short stacking energy: -42.391 Base-Backbone interact. energy: 0.729 local terms energy: -66.201661 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -139.775694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.775694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.775694 (E_RNA) where: Base-Base interactions energy: -78.856 where: short stacking energy: -31.898 Base-Backbone interact. energy: -0.320 local terms energy: -60.599435 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -92.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.244879 (E_RNA) where: Base-Base interactions energy: -43.179 where: short stacking energy: -23.260 Base-Backbone interact. energy: -0.120 local terms energy: -48.946292 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -87.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.559317 (E_RNA) where: Base-Base interactions energy: -26.618 where: short stacking energy: -18.903 Base-Backbone interact. energy: 0.665 local terms energy: -61.606656 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -1.018 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -78.430277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.430277 (E_RNA) where: Base-Base interactions energy: -31.693 where: short stacking energy: -23.058 Base-Backbone interact. energy: 0.127 local terms energy: -46.863713 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -6.995 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -260.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.756318 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -63.148 Base-Backbone interact. energy: -0.434 local terms energy: -88.335191 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.441 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -253.464209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.464209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.464209 (E_RNA) where: Base-Base interactions energy: -168.217 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.106 local terms energy: -85.141371 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -230.272815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.272815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272815 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -66.916 Base-Backbone interact. energy: -1.065 local terms energy: -91.231354 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -15.396 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -219.724277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.724277 (E_RNA) where: Base-Base interactions energy: -135.080 where: short stacking energy: -54.923 Base-Backbone interact. energy: -0.669 local terms energy: -83.975279 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -19.996 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -202.723013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.723013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.723013 (E_RNA) where: Base-Base interactions energy: -133.718 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.175 local terms energy: -68.830120 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -13.269 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -184.250559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.250559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.250559 (E_RNA) where: Base-Base interactions energy: -112.180 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.838 local terms energy: -71.232810 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -18.024 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -154.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.130921 (E_RNA) where: Base-Base interactions energy: -89.692 where: short stacking energy: -37.312 Base-Backbone interact. energy: 0.964 local terms energy: -65.403333 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.806 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -101.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.201636 (E_RNA) where: Base-Base interactions energy: -47.836 where: short stacking energy: -19.119 Base-Backbone interact. energy: -0.156 local terms energy: -53.210050 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -82.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.566913 (E_RNA) where: Base-Base interactions energy: -22.599 where: short stacking energy: -17.355 Base-Backbone interact. energy: -0.410 local terms energy: -59.557072 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -102.220910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.220910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.220910 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -23.157 Base-Backbone interact. energy: -1.033 local terms energy: -50.912463 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -1.419 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -258.421389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.421389 (E_RNA) where: Base-Base interactions energy: -177.202 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.644 local terms energy: -80.575461 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -245.751969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.751969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.751969 (E_RNA) where: Base-Base interactions energy: -168.622 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.014 local terms energy: -77.116094 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -213.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.076225 (E_RNA) where: Base-Base interactions energy: -142.092 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.380 local terms energy: -70.604969 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -227.833270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833270 (E_RNA) where: Base-Base interactions energy: -141.455 where: short stacking energy: -65.357 Base-Backbone interact. energy: -0.404 local terms energy: -85.973423 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -197.246376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.246376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.246376 (E_RNA) where: Base-Base interactions energy: -131.488 where: short stacking energy: -49.467 Base-Backbone interact. energy: -0.448 local terms energy: -65.310208 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -174.652470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.652470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.652470 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.117 local terms energy: -72.595900 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -10.992 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -172.087709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.087709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.087709 (E_RNA) where: Base-Base interactions energy: -98.493 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.295 local terms energy: -73.299253 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -118.411145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.411145 (E_RNA) where: Base-Base interactions energy: -57.924 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.211 local terms energy: -60.275928 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -85.415244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.415244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.415244 (E_RNA) where: Base-Base interactions energy: -28.456 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.170 local terms energy: -56.789448 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -83.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666712 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.312 local terms energy: -55.261521 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -256.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.724226 (E_RNA) where: Base-Base interactions energy: -172.747 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.140 local terms energy: -83.838060 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -236.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525287 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.472 local terms energy: -82.505859 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -226.710311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.710311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.710311 (E_RNA) where: Base-Base interactions energy: -143.373 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.727 local terms energy: -82.610396 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.254 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: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -210.304391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.304391 (E_RNA) where: Base-Base interactions energy: -132.814 where: short stacking energy: -51.859 Base-Backbone interact. energy: 1.467 local terms energy: -78.958266 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -192.546753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.546753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.546753 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -64.072 Base-Backbone interact. energy: -0.098 local terms energy: -73.456023 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -10.293 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -177.289537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.289537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.289537 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -50.588 Base-Backbone interact. energy: -0.130 local terms energy: -76.002708 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -161.244505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.244505 (E_RNA) where: Base-Base interactions energy: -98.477 where: short stacking energy: -51.552 Base-Backbone interact. energy: -0.013 local terms energy: -62.755108 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -12.184 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -119.981386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.981386 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -28.173 Base-Backbone interact. energy: 0.278 local terms energy: -53.600607 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -10.490 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -103.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497158 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.139 local terms energy: -61.066222 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -85.289335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.289335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.289335 (E_RNA) where: Base-Base interactions energy: -40.304 where: short stacking energy: -20.289 Base-Backbone interact. energy: -0.265 local terms energy: -44.720737 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -2.918 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -254.674005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.674005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.674005 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -68.896 Base-Backbone interact. energy: 1.021 local terms energy: -79.312216 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.163 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -253.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.054662 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -69.291 Base-Backbone interact. energy: -1.185 local terms energy: -82.477137 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.776 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -229.539152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.539152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539152 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.447 local terms energy: -87.196715 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -201.179603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.179603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.179603 (E_RNA) where: Base-Base interactions energy: -133.003 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.594 local terms energy: -67.582674 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -12.202 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: 123 Temperature: 1.100000 Total energy: -199.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.665395 (E_RNA) where: Base-Base interactions energy: -129.631 where: short stacking energy: -51.732 Base-Backbone interact. energy: -1.268 local terms energy: -68.766326 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.310 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -155.880188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.880188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.880188 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -44.874 Base-Backbone interact. energy: 1.006 local terms energy: -66.937581 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -155.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.693816 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.015 local terms energy: -67.836137 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -134.818019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.818019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.818019 (E_RNA) where: Base-Base interactions energy: -69.487 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.769 local terms energy: -64.562105 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.563 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -90.621331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.621331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.621331 (E_RNA) where: Base-Base interactions energy: -26.146 where: short stacking energy: -22.068 Base-Backbone interact. energy: -0.214 local terms energy: -64.260719 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -4.179 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -82.739832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.739832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.739832 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -19.328 Base-Backbone interact. energy: 0.395 local terms energy: -50.953295 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -261.804360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.804360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.804360 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.484 local terms energy: -89.609476 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -236.471376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471376 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.011 local terms energy: -83.659210 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.775 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -225.300011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300011 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.274 local terms energy: -81.298645 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -19.611 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -210.606917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606917 (E_RNA) where: Base-Base interactions energy: -124.814 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.012 local terms energy: -85.780444 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -180.063608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.063608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.063608 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -56.292 Base-Backbone interact. energy: 0.621 local terms energy: -83.451867 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -196.520104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.520104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.520104 (E_RNA) where: Base-Base interactions energy: -128.985 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.399 local terms energy: -67.136022 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.500 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -159.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.182546 (E_RNA) where: Base-Base interactions energy: -88.534 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.171 local terms energy: -70.478039 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -140.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.476450 (E_RNA) where: Base-Base interactions energy: -72.766 where: short stacking energy: -25.315 Base-Backbone interact. energy: -0.315 local terms energy: -67.395412 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -87.230412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.230412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.230412 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -12.866 Base-Backbone interact. energy: -0.338 local terms energy: -53.682518 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: 8.757 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -103.540479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.540479 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -28.728 Base-Backbone interact. energy: 1.340 local terms energy: -47.896792 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -254.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.231047 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.489 local terms energy: -83.505800 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -219.430999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.430999 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.434 local terms energy: -77.196864 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -235.726729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.726729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.726729 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.578 local terms energy: -88.608074 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.292 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -201.162464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.162464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.162464 (E_RNA) where: Base-Base interactions energy: -120.595 where: short stacking energy: -58.698 Base-Backbone interact. energy: -0.158 local terms energy: -80.409282 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.971 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -166.599285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.599285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599285 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.006 local terms energy: -71.402884 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -160.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.332120 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.727 local terms energy: -67.743178 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.137 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -154.608975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.608975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.608975 (E_RNA) where: Base-Base interactions energy: -86.417 where: short stacking energy: -43.457 Base-Backbone interact. energy: 0.400 local terms energy: -68.592595 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -88.294938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.294938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.294938 (E_RNA) where: Base-Base interactions energy: -32.226 where: short stacking energy: -24.502 Base-Backbone interact. energy: -0.236 local terms energy: -55.832930 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -104.311085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.311085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.311085 (E_RNA) where: Base-Base interactions energy: -51.865 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.429 local terms energy: -52.017813 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -85.732585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732585 (E_RNA) where: Base-Base interactions energy: -34.952 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.162 local terms energy: -50.618383 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -266.147665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.147665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.147665 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -75.092 Base-Backbone interact. energy: -0.449 local terms energy: -81.432676 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -223.397036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.397036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.397036 (E_RNA) where: Base-Base interactions energy: -141.684 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.184 local terms energy: -81.528955 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -16.898 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -219.046151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046151 (E_RNA) where: Base-Base interactions energy: -134.005 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.016 local terms energy: -85.025612 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -228.145517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.145517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145517 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.514 local terms energy: -83.179793 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -17.095 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -175.223616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.223616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.223616 (E_RNA) where: Base-Base interactions energy: -101.398 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.093 local terms energy: -73.732848 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -7.755 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: 126 Temperature: 1.150000 Total energy: -168.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.232253 (E_RNA) where: Base-Base interactions energy: -94.918 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.121 local terms energy: -73.193173 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -144.625660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.625660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.625660 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -53.229 Base-Backbone interact. energy: 0.128 local terms energy: -52.122979 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -92.893665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.893665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.893665 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -26.747 Base-Backbone interact. energy: 0.096 local terms energy: -57.311787 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -85.286215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.286215 (E_RNA) where: Base-Base interactions energy: -34.547 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.765 local terms energy: -49.974371 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -88.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.694310 (E_RNA) where: Base-Base interactions energy: -32.848 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.335 local terms energy: -55.510836 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -1.765 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -258.106478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.106478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.106478 (E_RNA) where: Base-Base interactions energy: -170.749 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.274 local terms energy: -87.083183 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -227.489157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.489157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.489157 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -62.404 Base-Backbone interact. energy: -2.558 local terms energy: -80.340088 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -216.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040084 (E_RNA) where: Base-Base interactions energy: -131.407 where: short stacking energy: -60.026 Base-Backbone interact. energy: -1.169 local terms energy: -83.464121 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -209.277727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.277727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.277727 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.004 local terms energy: -76.527865 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -162.179454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.179454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179454 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -51.016 Base-Backbone interact. energy: -0.006 local terms energy: -67.316749 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -9.979 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -155.163564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.163564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.163564 (E_RNA) where: Base-Base interactions energy: -89.011 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.116 local terms energy: -66.036122 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -12.139 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -154.273508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.273508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.273508 (E_RNA) where: Base-Base interactions energy: -90.535 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.250 local terms energy: -63.489057 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -92.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437624 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -18.869 Base-Backbone interact. energy: 3.283 local terms energy: -59.875748 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -110.757607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.757607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.757607 (E_RNA) where: Base-Base interactions energy: -61.715 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.709 local terms energy: -48.333862 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -2.819 tors. eta vs tors. theta energy: -5.934 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -80.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.132493 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -16.874 Base-Backbone interact. energy: -0.900 local terms energy: -43.767659 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -229.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.697400 (E_RNA) where: Base-Base interactions energy: -153.960 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.719 local terms energy: -75.018540 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.230 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -253.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.822955 (E_RNA) where: Base-Base interactions energy: -171.394 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.557 local terms energy: -81.871219 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -19.081 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -241.851376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851376 (E_RNA) where: Base-Base interactions energy: -160.408 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.105 local terms energy: -81.338668 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -213.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.564885 (E_RNA) where: Base-Base interactions energy: -144.099 where: short stacking energy: -50.000 Base-Backbone interact. energy: 1.187 local terms energy: -70.652184 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -16.549 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -160.012353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.012353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.012353 (E_RNA) where: Base-Base interactions energy: -89.517 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.014 local terms energy: -70.481397 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -179.059940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.059940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.059940 (E_RNA) where: Base-Base interactions energy: -103.745 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.047 local terms energy: -75.268344 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -89.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.730524 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -28.667 Base-Backbone interact. energy: 0.045 local terms energy: -55.553137 where: bonds (distance) C4'-P energy: -7.827 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -162.061279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.061279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.061279 (E_RNA) where: Base-Base interactions energy: -83.349 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.101 local terms energy: -78.612044 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -16.490 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -89.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496131 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -21.394 Base-Backbone interact. energy: -0.608 local terms energy: -51.892962 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: 5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -95.914100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.914100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.914100 (E_RNA) where: Base-Base interactions energy: -41.210 where: short stacking energy: -15.585 Base-Backbone interact. energy: 1.215 local terms energy: -55.919151 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: 3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -230.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.016142 (E_RNA) where: Base-Base interactions energy: -146.079 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.526 local terms energy: -83.411884 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -18.561 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -257.109112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.109112 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.472 local terms energy: -84.799692 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -20.591 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -236.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.903973 (E_RNA) where: Base-Base interactions energy: -156.551 where: short stacking energy: -61.584 Base-Backbone interact. energy: 0.165 local terms energy: -80.517965 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -16.463 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -214.453832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.453832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.453832 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.019 local terms energy: -82.856901 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.067 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -155.760290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.760290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.760290 (E_RNA) where: Base-Base interactions energy: -84.976 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.301 local terms energy: -70.482749 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.969 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -157.792614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.792614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.792614 (E_RNA) where: Base-Base interactions energy: -104.354 where: short stacking energy: -32.584 Base-Backbone interact. energy: -0.086 local terms energy: -53.352797 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -94.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.060578 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -32.363 Base-Backbone interact. energy: 4.079 local terms energy: -61.865140 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -149.694977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.694977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.694977 (E_RNA) where: Base-Base interactions energy: -90.053 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.228 local terms energy: -59.413593 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -107.055473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.055473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.055473 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -26.454 Base-Backbone interact. energy: -0.061 local terms energy: -63.255231 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -83.339725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.339725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.339725 (E_RNA) where: Base-Base interactions energy: -21.909 where: short stacking energy: -20.109 Base-Backbone interact. energy: -0.752 local terms energy: -60.678307 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -263.133517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.133517 (E_RNA) where: Base-Base interactions energy: -176.587 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.228 local terms energy: -86.318686 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -232.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.359185 (E_RNA) where: Base-Base interactions energy: -148.475 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.306 local terms energy: -83.578581 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -20.012 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -242.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.029474 (E_RNA) where: Base-Base interactions energy: -159.821 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.050 local terms energy: -82.157972 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -211.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.112053 (E_RNA) where: Base-Base interactions energy: -135.692 where: short stacking energy: -57.642 Base-Backbone interact. energy: -0.124 local terms energy: -75.295666 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -178.107830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.107830 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.108 local terms energy: -66.521636 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -146.735034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.735034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.735034 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -41.146 Base-Backbone interact. energy: 0.557 local terms energy: -63.916736 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -150.766131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.766131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.766131 (E_RNA) where: Base-Base interactions energy: -91.281 where: short stacking energy: -40.203 Base-Backbone interact. energy: -0.216 local terms energy: -59.268489 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -92.146762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146762 (E_RNA) where: Base-Base interactions energy: -22.656 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.393 local terms energy: -69.098366 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.822 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -85.224304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.224304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.224304 (E_RNA) where: Base-Base interactions energy: -28.132 where: short stacking energy: -27.700 Base-Backbone interact. energy: -0.435 local terms energy: -56.657469 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -85.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.025208 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.262 local terms energy: -50.576069 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -263.967548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.967548 (E_RNA) where: Base-Base interactions energy: -173.580 where: short stacking energy: -72.090 Base-Backbone interact. energy: 0.472 local terms energy: -90.859425 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -231.324773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.324773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.324773 (E_RNA) where: Base-Base interactions energy: -149.704 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.194 local terms energy: -81.427060 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.899 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -228.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.452552 (E_RNA) where: Base-Base interactions energy: -145.586 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.096 local terms energy: -82.770156 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -219.567201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.567201 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.294 local terms energy: -89.049896 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -176.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.126005 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.178 local terms energy: -79.431689 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -147.339222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.339222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.339222 (E_RNA) where: Base-Base interactions energy: -79.435 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.240 local terms energy: -67.664542 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -5.645 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -150.974361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.974361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.974361 (E_RNA) where: Base-Base interactions energy: -89.218 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.024 local terms energy: -61.732292 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -89.701742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.701742 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.140 local terms energy: -56.639357 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -82.087484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.087484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.087484 (E_RNA) where: Base-Base interactions energy: -26.501 where: short stacking energy: -26.460 Base-Backbone interact. energy: 0.482 local terms energy: -56.068088 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -92.165981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.165981 (E_RNA) where: Base-Base interactions energy: -27.582 where: short stacking energy: -26.941 Base-Backbone interact. energy: -0.189 local terms energy: -64.394222 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -265.243017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.243017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.243017 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.343 local terms energy: -82.931560 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -219.797964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.797964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.797964 (E_RNA) where: Base-Base interactions energy: -139.389 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.159 local terms energy: -80.568198 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -14.560 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -215.434011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434011 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.081 local terms energy: -82.233565 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -216.938552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.938552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.938552 (E_RNA) where: Base-Base interactions energy: -142.458 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.288 local terms energy: -74.192477 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -156.784130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.784130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.784130 (E_RNA) where: Base-Base interactions energy: -90.932 where: short stacking energy: -45.792 Base-Backbone interact. energy: -0.356 local terms energy: -65.496323 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -164.386955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.386955 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.173 local terms energy: -69.673389 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -98.139189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139189 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.241 local terms energy: -56.558436 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -138.344871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.344871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.344871 (E_RNA) where: Base-Base interactions energy: -72.252 where: short stacking energy: -34.302 Base-Backbone interact. energy: 1.279 local terms energy: -67.371165 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -87.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.887509 (E_RNA) where: Base-Base interactions energy: -33.598 where: short stacking energy: -29.381 Base-Backbone interact. energy: -1.188 local terms energy: -53.101652 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -0.055 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -84.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985207 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.009 local terms energy: -54.997860 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -6.054 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: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -263.630115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.630115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.630115 (E_RNA) where: Base-Base interactions energy: -180.616 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.183 local terms energy: -82.831316 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.317 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -220.621226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.621226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.621226 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -58.718 Base-Backbone interact. energy: -0.207 local terms energy: -91.787392 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -218.792721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.792721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792721 (E_RNA) where: Base-Base interactions energy: -138.949 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.061 local terms energy: -79.783342 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -20.313 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: 133 Temperature: 1.050000 Total energy: -229.795056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.795056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.795056 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.217 local terms energy: -73.229509 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -169.401154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.401154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.401154 (E_RNA) where: Base-Base interactions energy: -98.717 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.128 local terms energy: -70.556184 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.762 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -154.040566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.040566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.040566 (E_RNA) where: Base-Base interactions energy: -88.667 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.242 local terms energy: -65.132420 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -7.739 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -120.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.016943 (E_RNA) where: Base-Base interactions energy: -56.793 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.904 local terms energy: -62.319468 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -85.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.247549 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -24.788 Base-Backbone interact. energy: -0.197 local terms energy: -60.262221 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -134.765593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.765593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765593 (E_RNA) where: Base-Base interactions energy: -69.085 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.140 local terms energy: -65.540515 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.916 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -79.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.509096 (E_RNA) where: Base-Base interactions energy: -19.506 where: short stacking energy: -11.787 Base-Backbone interact. energy: 0.104 local terms energy: -60.107220 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -244.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.359012 (E_RNA) where: Base-Base interactions energy: -165.685 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.291 local terms energy: -78.382588 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.433 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -226.019177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.019177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019177 (E_RNA) where: Base-Base interactions energy: -131.205 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.002 local terms energy: -94.812187 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -219.240019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.240019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240019 (E_RNA) where: Base-Base interactions energy: -139.347 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.399 local terms energy: -79.494836 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -15.292 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -198.089533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.089533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.089533 (E_RNA) where: Base-Base interactions energy: -122.739 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.626 local terms energy: -74.723980 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -175.732270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.732270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.732270 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -47.076 Base-Backbone interact. energy: 1.039 local terms energy: -73.882294 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -9.766 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -160.743215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.743215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.743215 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -43.128 Base-Backbone interact. energy: 0.649 local terms energy: -60.148734 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -113.793019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.793019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.793019 (E_RNA) where: Base-Base interactions energy: -56.879 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.735 local terms energy: -56.179160 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -90.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.945882 (E_RNA) where: Base-Base interactions energy: -28.320 where: short stacking energy: -27.426 Base-Backbone interact. energy: -0.065 local terms energy: -62.561024 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -130.297031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.297031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.297031 (E_RNA) where: Base-Base interactions energy: -64.551 where: short stacking energy: -30.336 Base-Backbone interact. energy: -1.234 local terms energy: -64.512939 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -81.279290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.279290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.279290 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -35.338 Base-Backbone interact. energy: -1.246 local terms energy: -44.695600 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -242.717911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.717911 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.757 local terms energy: -84.147855 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -18.243 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -225.536641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536641 (E_RNA) where: Base-Base interactions energy: -141.716 where: short stacking energy: -58.066 Base-Backbone interact. energy: -1.239 local terms energy: -82.581258 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -16.792 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -222.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.060002 (E_RNA) where: Base-Base interactions energy: -140.352 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.024 local terms energy: -81.684436 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -188.900182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.900182 (E_RNA) where: Base-Base interactions energy: -109.608 where: short stacking energy: -52.868 Base-Backbone interact. energy: 0.702 local terms energy: -79.993970 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -197.202092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.202092 (E_RNA) where: Base-Base interactions energy: -128.087 where: short stacking energy: -58.808 Base-Backbone interact. energy: -1.035 local terms energy: -68.080706 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -11.769 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -117.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.377473 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -42.773 Base-Backbone interact. energy: -0.086 local terms energy: -54.682996 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -173.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.448805 (E_RNA) where: Base-Base interactions energy: -89.701 where: short stacking energy: -49.792 Base-Backbone interact. energy: -0.045 local terms energy: -83.702996 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -93.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121670 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.115 local terms energy: -56.445439 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -89.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.340234 (E_RNA) where: Base-Base interactions energy: -36.710 where: short stacking energy: -36.305 Base-Backbone interact. energy: -1.470 local terms energy: -51.159381 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -97.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033229 (E_RNA) where: Base-Base interactions energy: -46.610 where: short stacking energy: -22.129 Base-Backbone interact. energy: -0.358 local terms energy: -50.065025 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -232.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.719182 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -64.204 Base-Backbone interact. energy: 1.978 local terms energy: -81.260704 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -254.070381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.070381 (E_RNA) where: Base-Base interactions energy: -172.923 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.306 local terms energy: -80.841295 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -210.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911981 (E_RNA) where: Base-Base interactions energy: -124.461 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.293 local terms energy: -86.158539 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -19.670 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -182.565204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.565204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.565204 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.106 local terms energy: -73.156037 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -207.471643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.471643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.471643 (E_RNA) where: Base-Base interactions energy: -123.191 where: short stacking energy: -43.129 Base-Backbone interact. energy: -2.720 local terms energy: -81.560758 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -120.754725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.754725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.754725 (E_RNA) where: Base-Base interactions energy: -56.503 where: short stacking energy: -45.237 Base-Backbone interact. energy: -0.156 local terms energy: -64.096092 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -155.255962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.255962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.255962 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -43.832 Base-Backbone interact. energy: -0.113 local terms energy: -66.101263 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.495 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: 136 Temperature: 1.250000 Total energy: -92.329337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.329337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.329337 (E_RNA) where: Base-Base interactions energy: -29.541 where: short stacking energy: -25.344 Base-Backbone interact. energy: -1.007 local terms energy: -61.781242 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -89.188469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188469 (E_RNA) where: Base-Base interactions energy: -32.177 where: short stacking energy: -18.064 Base-Backbone interact. energy: 0.051 local terms energy: -57.062335 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -14.898 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -87.693452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.693452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.693452 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -15.841 Base-Backbone interact. energy: -0.240 local terms energy: -52.180386 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -236.190630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.190630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.190630 (E_RNA) where: Base-Base interactions energy: -151.558 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.290 local terms energy: -84.342971 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -245.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.352616 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -61.037 Base-Backbone interact. energy: -0.067 local terms energy: -82.678653 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -198.145207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.145207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.145207 (E_RNA) where: Base-Base interactions energy: -118.073 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.192 local terms energy: -79.881049 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.395 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -214.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.377933 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -59.024 Base-Backbone interact. energy: -0.219 local terms energy: -73.711109 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.489 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -184.406498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.406498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.406498 (E_RNA) where: Base-Base interactions energy: -110.832 where: short stacking energy: -56.895 Base-Backbone interact. energy: -1.306 local terms energy: -72.268092 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -161.629776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.629776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.629776 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.133 local terms energy: -80.450311 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -112.191562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.191562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.191562 (E_RNA) where: Base-Base interactions energy: -52.623 where: short stacking energy: -22.074 Base-Backbone interact. energy: 1.890 local terms energy: -61.458430 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -0.636 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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -94.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.418219 (E_RNA) where: Base-Base interactions energy: -50.624 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.212 local terms energy: -43.581978 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -85.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.382553 (E_RNA) where: Base-Base interactions energy: -22.984 where: short stacking energy: -22.002 Base-Backbone interact. energy: 0.749 local terms energy: -63.147222 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -8.644 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -87.596698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.596698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.596698 (E_RNA) where: Base-Base interactions energy: -29.412 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.487 local terms energy: -57.698029 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -4.722 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -243.507095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.507095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.507095 (E_RNA) where: Base-Base interactions energy: -163.093 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.025 local terms energy: -80.389118 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -231.123097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123097 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -61.350 Base-Backbone interact. energy: -0.291 local terms energy: -71.617519 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -3.096 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -228.293241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.293241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.293241 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.704 local terms energy: -71.201906 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -6.035 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -196.644994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.644994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.644994 (E_RNA) where: Base-Base interactions energy: -114.566 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.115 local terms energy: -81.963624 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -185.053905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053905 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.141 local terms energy: -70.571745 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.430 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -160.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862213 (E_RNA) where: Base-Base interactions energy: -95.035 where: short stacking energy: -46.387 Base-Backbone interact. energy: 0.104 local terms energy: -65.930749 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -107.715012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715012 (E_RNA) where: Base-Base interactions energy: -44.491 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.114 local terms energy: -63.110357 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -107.809961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.809961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.809961 (E_RNA) where: Base-Base interactions energy: -47.714 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.432 local terms energy: -59.664467 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -85.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.932521 (E_RNA) where: Base-Base interactions energy: -24.627 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.324 local terms energy: -60.981211 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -81.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.933906 (E_RNA) where: Base-Base interactions energy: -26.474 where: short stacking energy: -17.066 Base-Backbone interact. energy: -0.324 local terms energy: -55.135423 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.987 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -244.325429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.325429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.325429 (E_RNA) where: Base-Base interactions energy: -158.822 where: short stacking energy: -63.183 Base-Backbone interact. energy: -1.043 local terms energy: -84.460652 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -216.638313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.638313 (E_RNA) where: Base-Base interactions energy: -142.372 where: short stacking energy: -54.291 Base-Backbone interact. energy: 0.358 local terms energy: -74.623677 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -221.756021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.756021 (E_RNA) where: Base-Base interactions energy: -142.288 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.836 local terms energy: -78.632077 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -217.933589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.933589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933589 (E_RNA) where: Base-Base interactions energy: -131.995 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.001 local terms energy: -85.938134 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -178.143155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.143155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.143155 (E_RNA) where: Base-Base interactions energy: -105.645 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.170 local terms energy: -72.328329 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -157.316142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.316142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.316142 (E_RNA) where: Base-Base interactions energy: -90.104 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.457 local terms energy: -66.755430 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -95.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.905576 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.209 local terms energy: -58.825840 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -6.542 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -103.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.111738 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -27.420 Base-Backbone interact. energy: -0.286 local terms energy: -64.610394 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -115.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.581651 (E_RNA) where: Base-Base interactions energy: -58.416 where: short stacking energy: -37.793 Base-Backbone interact. energy: -0.612 local terms energy: -56.553693 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -81.957657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957657 (E_RNA) where: Base-Base interactions energy: -29.880 where: short stacking energy: -27.725 Base-Backbone interact. energy: 4.630 local terms energy: -56.707830 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -10.480 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -245.546479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.546479 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.067 local terms energy: -81.077299 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.949 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -229.664958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.664958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.664958 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.328 local terms energy: -72.373569 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -17.608 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -216.612792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.612792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.612792 (E_RNA) where: Base-Base interactions energy: -124.070 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.000 local terms energy: -92.542272 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -22.046 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -220.011277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.011277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.011277 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.563 local terms energy: -77.401145 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -17.987 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -179.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.486320 (E_RNA) where: Base-Base interactions energy: -102.981 where: short stacking energy: -47.817 Base-Backbone interact. energy: -1.750 local terms energy: -74.755578 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -194.542845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.542845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.542845 (E_RNA) where: Base-Base interactions energy: -122.153 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.292 local terms energy: -72.097835 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -111.691714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.691714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.691714 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -35.847 Base-Backbone interact. energy: -0.216 local terms energy: -68.771688 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -94.961457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.961457 (E_RNA) where: Base-Base interactions energy: -41.521 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.279 local terms energy: -53.161028 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -87.103658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.103658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.103658 (E_RNA) where: Base-Base interactions energy: -34.775 where: short stacking energy: -26.881 Base-Backbone interact. energy: -0.174 local terms energy: -52.154627 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -6.013 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -76.038306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.038306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.038306 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -22.534 Base-Backbone interact. energy: -0.146 local terms energy: -42.854990 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -2.787 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: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -236.585015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585015 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.061 local terms energy: -69.584846 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.704 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -240.289729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.289729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.289729 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.001 local terms energy: -93.071794 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -218.293572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.293572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.293572 (E_RNA) where: Base-Base interactions energy: -145.196 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.318 local terms energy: -72.779735 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -12.853 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -189.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.304886 (E_RNA) where: Base-Base interactions energy: -110.061 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.455 local terms energy: -78.788471 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -207.915358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.915358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.915358 (E_RNA) where: Base-Base interactions energy: -130.011 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.482 local terms energy: -77.421803 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -214.339425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.339425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339425 (E_RNA) where: Base-Base interactions energy: -139.599 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.225 local terms energy: -74.515057 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -104.250386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.250386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.250386 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -35.266 Base-Backbone interact. energy: -0.078 local terms energy: -61.521790 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -6.595 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -91.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.739089 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -17.411 Base-Backbone interact. energy: 2.686 local terms energy: -58.057750 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -87.996716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.996716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.996716 (E_RNA) where: Base-Base interactions energy: -33.488 where: short stacking energy: -25.950 Base-Backbone interact. energy: 0.615 local terms energy: -55.123841 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -77.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.447195 (E_RNA) where: Base-Base interactions energy: -25.756 where: short stacking energy: -21.354 Base-Backbone interact. energy: -0.267 local terms energy: -51.423627 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -236.474966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.474966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474966 (E_RNA) where: Base-Base interactions energy: -148.555 where: short stacking energy: -64.117 Base-Backbone interact. energy: -1.199 local terms energy: -86.720625 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.013 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -224.630951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.630951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.630951 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.051 local terms energy: -92.548110 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -225.114465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.114465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.114465 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -53.235 Base-Backbone interact. energy: 2.749 local terms energy: -75.378897 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -15.182 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -185.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.778892 (E_RNA) where: Base-Base interactions energy: -103.532 where: short stacking energy: -62.009 Base-Backbone interact. energy: -1.225 local terms energy: -81.021823 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -205.564758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.564758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.564758 (E_RNA) where: Base-Base interactions energy: -140.820 where: short stacking energy: -53.971 Base-Backbone interact. energy: 1.938 local terms energy: -66.682739 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -202.981857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.981857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.981857 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.583 local terms energy: -65.420806 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -10.441 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -98.688905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688905 (E_RNA) where: Base-Base interactions energy: -39.582 where: short stacking energy: -26.713 Base-Backbone interact. energy: -1.063 local terms energy: -58.044535 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -90.111352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.111352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.111352 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -19.680 Base-Backbone interact. energy: -0.748 local terms energy: -56.919195 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -93.653252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653252 (E_RNA) where: Base-Base interactions energy: -29.895 where: short stacking energy: -24.059 Base-Backbone interact. energy: -0.325 local terms energy: -63.433387 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -84.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.179153 (E_RNA) where: Base-Base interactions energy: -23.525 where: short stacking energy: -22.517 Base-Backbone interact. energy: -0.187 local terms energy: -60.467049 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -236.027342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.027342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.027342 (E_RNA) where: Base-Base interactions energy: -151.174 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.058 local terms energy: -84.795674 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -224.650983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650983 (E_RNA) where: Base-Base interactions energy: -148.921 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.329 local terms energy: -75.400339 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -19.385 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -209.796757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.796757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.796757 (E_RNA) where: Base-Base interactions energy: -129.627 where: short stacking energy: -63.754 Base-Backbone interact. energy: -0.105 local terms energy: -80.064269 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -21.110 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -216.188149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188149 (E_RNA) where: Base-Base interactions energy: -139.917 where: short stacking energy: -56.353 Base-Backbone interact. energy: -0.047 local terms energy: -76.224244 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -172.552636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.552636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.552636 (E_RNA) where: Base-Base interactions energy: -105.553 where: short stacking energy: -43.660 Base-Backbone interact. energy: 0.601 local terms energy: -67.600966 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -7.518 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -211.767956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.767956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.767956 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.225 local terms energy: -68.881628 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -8.587 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -94.969834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969834 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -36.195 Base-Backbone interact. energy: -0.035 local terms energy: -57.918667 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -12.061 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -84.252217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.252217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.252217 (E_RNA) where: Base-Base interactions energy: -34.559 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.164 local terms energy: -49.529859 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -86.596014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.596014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.596014 (E_RNA) where: Base-Base interactions energy: -24.962 where: short stacking energy: -24.251 Base-Backbone interact. energy: -0.182 local terms energy: -61.452707 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.754 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -90.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.891319 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -20.478 Base-Backbone interact. energy: -1.217 local terms energy: -49.025086 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: 1.040 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -231.606785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.606785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606785 (E_RNA) where: Base-Base interactions energy: -153.169 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.867 local terms energy: -77.570925 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -14.094 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -237.099237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.099237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.099237 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.006 local terms energy: -82.563116 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -237.136465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136465 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.602 local terms energy: -81.827729 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.567 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -189.171651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.171651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.171651 (E_RNA) where: Base-Base interactions energy: -112.873 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.193 local terms energy: -76.105326 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -229.677911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677911 (E_RNA) where: Base-Base interactions energy: -149.329 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.287 local terms energy: -80.061865 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -172.552592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.552592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.552592 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.095 local terms energy: -73.090636 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -106.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768332 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -34.022 Base-Backbone interact. energy: -0.218 local terms energy: -71.312447 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -91.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.632748 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.159 local terms energy: -65.683023 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -84.381135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.381135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.381135 (E_RNA) where: Base-Base interactions energy: -23.198 where: short stacking energy: -23.198 Base-Backbone interact. energy: -0.025 local terms energy: -61.157949 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -4.607 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -90.945918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.945918 (E_RNA) where: Base-Base interactions energy: -23.672 where: short stacking energy: -19.632 Base-Backbone interact. energy: -0.128 local terms energy: -67.145676 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.326 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -246.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.456490 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -55.937 Base-Backbone interact. energy: 0.341 local terms energy: -79.805649 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -238.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.378345 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.121 local terms energy: -80.912754 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -222.471599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.471599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.471599 (E_RNA) where: Base-Base interactions energy: -147.941 where: short stacking energy: -55.599 Base-Backbone interact. energy: 0.155 local terms energy: -74.684839 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -227.173980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.173980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.173980 (E_RNA) where: Base-Base interactions energy: -149.496 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.926 local terms energy: -76.751912 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.484 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -191.089476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089476 (E_RNA) where: Base-Base interactions energy: -114.883 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.007 local terms energy: -76.199849 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -164.392435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.392435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.392435 (E_RNA) where: Base-Base interactions energy: -92.746 where: short stacking energy: -46.326 Base-Backbone interact. energy: -0.398 local terms energy: -71.247725 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -12.352 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -99.029471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.029471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029471 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -40.456 Base-Backbone interact. energy: 1.831 local terms energy: -52.203736 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -93.996420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.996420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.996420 (E_RNA) where: Base-Base interactions energy: -28.601 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.199 local terms energy: -65.196168 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -101.062698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.062698 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.594 local terms energy: -67.762705 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -87.980236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.980236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.980236 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.959 local terms energy: -53.593350 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -5.292 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -246.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.284978 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.221 local terms energy: -81.477307 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -241.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461240 (E_RNA) where: Base-Base interactions energy: -167.648 where: short stacking energy: -57.588 Base-Backbone interact. energy: 0.822 local terms energy: -74.635151 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -232.379533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.379533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.379533 (E_RNA) where: Base-Base interactions energy: -151.466 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.314 local terms energy: -80.599428 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -221.749931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.749931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.749931 (E_RNA) where: Base-Base interactions energy: -139.426 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.570 local terms energy: -81.753589 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -199.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.783777 (E_RNA) where: Base-Base interactions energy: -112.784 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.551 local terms energy: -86.448612 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -165.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.491617 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.365 local terms energy: -69.783150 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.460 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -96.361205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.361205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.361205 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -10.391 Base-Backbone interact. energy: 0.941 local terms energy: -62.088271 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -85.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.160051 (E_RNA) where: Base-Base interactions energy: -30.181 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.140 local terms energy: -54.838710 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -94.308838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.308838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.308838 (E_RNA) where: Base-Base interactions energy: -34.580 where: short stacking energy: -21.686 Base-Backbone interact. energy: -0.415 local terms energy: -59.313994 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -2.978 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -85.175913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.175913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.175913 (E_RNA) where: Base-Base interactions energy: -23.261 where: short stacking energy: -23.261 Base-Backbone interact. energy: -0.049 local terms energy: -61.865212 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -7.212 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -250.406614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.406614 (E_RNA) where: Base-Base interactions energy: -153.439 where: short stacking energy: -65.683 Base-Backbone interact. energy: -1.489 local terms energy: -95.478768 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -230.055615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055615 (E_RNA) where: Base-Base interactions energy: -142.433 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.462 local terms energy: -87.160538 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -223.802260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.802260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802260 (E_RNA) where: Base-Base interactions energy: -152.111 where: short stacking energy: -51.178 Base-Backbone interact. energy: -1.054 local terms energy: -70.636999 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -226.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.881756 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.072 local terms energy: -73.163379 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -16.427 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: 147 Temperature: 1.100000 Total energy: -186.039085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.039085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.039085 (E_RNA) where: Base-Base interactions energy: -109.691 where: short stacking energy: -60.991 Base-Backbone interact. energy: 1.855 local terms energy: -78.202756 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.228 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -176.215567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.215567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.215567 (E_RNA) where: Base-Base interactions energy: -106.704 where: short stacking energy: -51.528 Base-Backbone interact. energy: -0.163 local terms energy: -69.349032 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -105.209217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.209217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209217 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.072 local terms energy: -67.604445 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.502 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -109.212614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.212614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.212614 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -29.255 Base-Backbone interact. energy: 0.814 local terms energy: -57.762621 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -88.334756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.334756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.334756 (E_RNA) where: Base-Base interactions energy: -29.059 where: short stacking energy: -23.986 Base-Backbone interact. energy: -0.219 local terms energy: -59.056243 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -87.468792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.468792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.468792 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -26.367 Base-Backbone interact. energy: -0.169 local terms energy: -52.061864 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -4.722 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -250.472592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.472592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.472592 (E_RNA) where: Base-Base interactions energy: -168.555 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.558 local terms energy: -81.360001 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -17.778 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -230.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433164 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.032 local terms energy: -74.002339 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.200 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -221.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.622122 (E_RNA) where: Base-Base interactions energy: -143.588 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.160 local terms energy: -77.874266 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -15.205 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -222.977254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.977254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.977254 (E_RNA) where: Base-Base interactions energy: -140.660 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.576 local terms energy: -81.741466 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -185.637136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.637136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.637136 (E_RNA) where: Base-Base interactions energy: -116.697 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.027 local terms energy: -68.913632 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -168.187310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.187310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187310 (E_RNA) where: Base-Base interactions energy: -104.109 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.113 local terms energy: -63.965487 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -94.352415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.352415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.352415 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.220 local terms energy: -56.411998 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -3.585 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -108.409763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.409763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.409763 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.030 local terms energy: -72.612056 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -89.876056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.876056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.876056 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -22.565 Base-Backbone interact. energy: 1.313 local terms energy: -57.556372 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -85.427097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.427097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.427097 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -19.900 Base-Backbone interact. energy: -0.503 local terms energy: -53.368023 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.777319 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.186 local terms energy: -83.699958 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -11.492 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -223.419415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.419415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.419415 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.697 local terms energy: -79.613969 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -233.022482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.022482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022482 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.064 local terms energy: -80.157870 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.666 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -196.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.179650 (E_RNA) where: Base-Base interactions energy: -121.743 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.005 local terms energy: -74.432023 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -8.174 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -204.642378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.642378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.642378 (E_RNA) where: Base-Base interactions energy: -131.332 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.145 local terms energy: -73.165654 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.740 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -102.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280575 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -35.767 Base-Backbone interact. energy: -0.695 local terms energy: -57.975224 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -0.572 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -151.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.201841 (E_RNA) where: Base-Base interactions energy: -80.843 where: short stacking energy: -36.291 Base-Backbone interact. energy: -1.014 local terms energy: -69.345025 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -97.721166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.721166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.721166 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.169 local terms energy: -57.945499 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.895 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -87.702400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.702400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.702400 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -28.911 Base-Backbone interact. energy: -0.269 local terms energy: -50.971308 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -0.741 tors. eta vs tors. theta energy: -6.065 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -81.099231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.099231 (E_RNA) where: Base-Base interactions energy: -28.770 where: short stacking energy: -17.343 Base-Backbone interact. energy: -0.721 local terms energy: -51.608091 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 1.812 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -239.984703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.984703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.984703 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.387 local terms energy: -82.696680 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -226.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.581954 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -64.819 Base-Backbone interact. energy: -0.065 local terms energy: -84.660678 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -219.791227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.791227 (E_RNA) where: Base-Base interactions energy: -142.332 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.383 local terms energy: -77.076446 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -185.282430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.282430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.282430 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.717 local terms energy: -74.934684 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -11.172 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -188.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.791059 (E_RNA) where: Base-Base interactions energy: -127.264 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.263 local terms energy: -61.264833 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -104.770066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.770066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.770066 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.415 local terms energy: -67.798358 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -147.079888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.079888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.079888 (E_RNA) where: Base-Base interactions energy: -84.716 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.183 local terms energy: -62.180892 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -138.175256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.175256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.175256 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.084 local terms energy: -61.617840 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -90.619244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619244 (E_RNA) where: Base-Base interactions energy: -26.785 where: short stacking energy: -20.402 Base-Backbone interact. energy: -0.241 local terms energy: -63.592985 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -3.959 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -80.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868684 (E_RNA) where: Base-Base interactions energy: -25.856 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.345 local terms energy: -54.667689 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.440 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -240.287553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.287553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.287553 (E_RNA) where: Base-Base interactions energy: -151.522 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.931 local terms energy: -87.834296 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -236.240515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240515 (E_RNA) where: Base-Base interactions energy: -161.185 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.209 local terms energy: -74.846241 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -228.367076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.367076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367076 (E_RNA) where: Base-Base interactions energy: -151.284 where: short stacking energy: -56.384 Base-Backbone interact. energy: -0.074 local terms energy: -77.008990 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -17.110 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: 151 Temperature: 1.050000 Total energy: -216.819927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.819927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.819927 (E_RNA) where: Base-Base interactions energy: -135.186 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.302 local terms energy: -81.332313 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -15.609 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -183.706920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.706920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.706920 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -56.169 Base-Backbone interact. energy: -0.011 local terms energy: -76.551927 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -10.685 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -155.823293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.823293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.823293 (E_RNA) where: Base-Base interactions energy: -84.478 where: short stacking energy: -50.400 Base-Backbone interact. energy: -0.026 local terms energy: -71.319683 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -105.348057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.348057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348057 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -29.909 Base-Backbone interact. energy: -0.064 local terms energy: -61.282994 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.015 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -89.257134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.257134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.257134 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.272 local terms energy: -55.888967 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -94.158686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.158686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.158686 (E_RNA) where: Base-Base interactions energy: -33.785 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.260 local terms energy: -60.114024 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -3.590 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -84.708838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.708838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.708838 (E_RNA) where: Base-Base interactions energy: -42.260 where: short stacking energy: -17.887 Base-Backbone interact. energy: 0.317 local terms energy: -42.765724 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -239.361428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.361428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.361428 (E_RNA) where: Base-Base interactions energy: -156.792 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.010 local terms energy: -82.560307 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -15.065 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -229.768982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.768982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.768982 (E_RNA) where: Base-Base interactions energy: -156.960 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.313 local terms energy: -72.495836 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -8.632 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -17.673 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -230.750784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750784 (E_RNA) where: Base-Base interactions energy: -152.472 where: short stacking energy: -53.366 Base-Backbone interact. energy: -0.166 local terms energy: -78.112282 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -213.322720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.322720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.322720 (E_RNA) where: Base-Base interactions energy: -148.783 where: short stacking energy: -56.660 Base-Backbone interact. energy: 0.021 local terms energy: -64.561281 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -188.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.780832 (E_RNA) where: Base-Base interactions energy: -118.224 where: short stacking energy: -49.105 Base-Backbone interact. energy: -0.165 local terms energy: -70.391623 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.878 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -168.918647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.918647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.918647 (E_RNA) where: Base-Base interactions energy: -94.558 where: short stacking energy: -54.705 Base-Backbone interact. energy: 1.552 local terms energy: -75.912728 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.855 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -108.599751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599751 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -25.541 Base-Backbone interact. energy: -0.448 local terms energy: -55.688373 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -100.580133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.580133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.580133 (E_RNA) where: Base-Base interactions energy: -42.583 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.022 local terms energy: -57.975158 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -89.173157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.173157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.173157 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.008 local terms energy: -52.782818 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -79.819244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.819244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.819244 (E_RNA) where: Base-Base interactions energy: -27.310 where: short stacking energy: -27.310 Base-Backbone interact. energy: -0.056 local terms energy: -52.453564 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -245.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745484 (E_RNA) where: Base-Base interactions energy: -166.464 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.621 local terms energy: -78.660088 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -17.082 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -230.831900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.831900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.831900 (E_RNA) where: Base-Base interactions energy: -150.322 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.069 local terms energy: -80.440774 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -218.690656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.690656 (E_RNA) where: Base-Base interactions energy: -142.341 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.537 local terms energy: -75.813134 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -222.592938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.592938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.592938 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.449 local terms energy: -79.655668 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -180.354347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.354347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.354347 (E_RNA) where: Base-Base interactions energy: -109.699 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.139 local terms energy: -70.516306 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -12.481 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -155.156723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.156723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.156723 (E_RNA) where: Base-Base interactions energy: -93.617 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.114 local terms energy: -61.426339 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -124.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.960674 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.289 local terms energy: -72.962386 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -97.635403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635403 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.134 local terms energy: -53.719751 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -2.393 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -86.126264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126264 (E_RNA) where: Base-Base interactions energy: -28.695 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.085 local terms energy: -57.346671 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -88.701478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.701478 (E_RNA) where: Base-Base interactions energy: -36.193 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.031 local terms energy: -52.477773 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -250.253163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.253163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.253163 (E_RNA) where: Base-Base interactions energy: -170.251 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.190 local terms energy: -79.813040 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -231.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.670084 (E_RNA) where: Base-Base interactions energy: -144.484 where: short stacking energy: -62.813 Base-Backbone interact. energy: -0.492 local terms energy: -86.693698 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -222.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.087551 (E_RNA) where: Base-Base interactions energy: -142.964 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.643 local terms energy: -78.480013 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -218.915347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.915347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.915347 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.055 local terms energy: -67.676843 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -186.096326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.096326 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.003 local terms energy: -78.573729 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.247 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -154.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.829287 (E_RNA) where: Base-Base interactions energy: -82.184 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.368 local terms energy: -72.277125 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -10.435 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -94.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326644 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -35.061 Base-Backbone interact. energy: 1.205 local terms energy: -54.760078 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -4.902 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -100.029340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.029340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.029340 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.439 local terms energy: -60.223065 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -103.454003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.454003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454003 (E_RNA) where: Base-Base interactions energy: -32.626 where: short stacking energy: -22.377 Base-Backbone interact. energy: -0.441 local terms energy: -70.386589 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -88.784266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784266 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -18.684 Base-Backbone interact. energy: -0.708 local terms energy: -64.677326 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -235.396890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.396890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396890 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -57.233 Base-Backbone interact. energy: -0.464 local terms energy: -85.507924 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -12.373 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -226.224004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.224004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.224004 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.113 local terms energy: -81.662662 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -216.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.383521 (E_RNA) where: Base-Base interactions energy: -141.897 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.223 local terms energy: -74.263089 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -228.891596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.891596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.891596 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.408 local terms energy: -77.039673 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -186.630623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630623 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.117 local terms energy: -80.962282 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -143.213458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213458 (E_RNA) where: Base-Base interactions energy: -86.040 where: short stacking energy: -32.751 Base-Backbone interact. energy: -1.649 local terms energy: -55.524784 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -8.396 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -114.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.978165 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.127 local terms energy: -76.071553 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -13.834 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -96.325093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.325093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.325093 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -26.152 Base-Backbone interact. energy: -0.907 local terms energy: -67.806354 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -94.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.966336 (E_RNA) where: Base-Base interactions energy: -40.915 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.044 local terms energy: -54.007630 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -10.827 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -77.926259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.926259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.926259 (E_RNA) where: Base-Base interactions energy: -26.475 where: short stacking energy: -18.886 Base-Backbone interact. energy: -0.580 local terms energy: -50.871366 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -238.125443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.125443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.125443 (E_RNA) where: Base-Base interactions energy: -151.960 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.184 local terms energy: -85.980697 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.066 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -243.488561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.488561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.488561 (E_RNA) where: Base-Base interactions energy: -160.000 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.933 local terms energy: -82.556244 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -238.079764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.079764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.079764 (E_RNA) where: Base-Base interactions energy: -158.043 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.490 local terms energy: -79.546510 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.148 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -235.088365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.088365 (E_RNA) where: Base-Base interactions energy: -148.124 where: short stacking energy: -62.913 Base-Backbone interact. energy: -3.288 local terms energy: -83.676232 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -21.649 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -165.799543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.799543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.799543 (E_RNA) where: Base-Base interactions energy: -93.683 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.065 local terms energy: -72.052417 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.305 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -154.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.076778 (E_RNA) where: Base-Base interactions energy: -84.792 where: short stacking energy: -45.422 Base-Backbone interact. energy: 0.004 local terms energy: -69.288906 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -10.493 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: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -117.862867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.862867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.862867 (E_RNA) where: Base-Base interactions energy: -47.987 where: short stacking energy: -24.244 Base-Backbone interact. energy: -0.175 local terms energy: -69.700894 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -10.909 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -94.411401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411401 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -31.997 Base-Backbone interact. energy: -0.147 local terms energy: -60.139352 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -3.112 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -90.991468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.991468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.991468 (E_RNA) where: Base-Base interactions energy: -29.159 where: short stacking energy: -29.045 Base-Backbone interact. energy: -0.012 local terms energy: -61.820552 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.372 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -89.281838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.281838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.281838 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.145 local terms energy: -57.990415 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -9.809 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -249.715557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.715557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.715557 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.092 local terms energy: -78.986740 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -238.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.321828 (E_RNA) where: Base-Base interactions energy: -160.531 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.068 local terms energy: -77.722222 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -15.389 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -244.156546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.156546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.156546 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.271 local terms energy: -85.285486 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -223.774343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774343 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.523 local terms energy: -85.599564 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.657 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -179.946983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.946983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.946983 (E_RNA) where: Base-Base interactions energy: -101.708 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.540 local terms energy: -77.699478 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -159.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.739485 (E_RNA) where: Base-Base interactions energy: -96.241 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.004 local terms energy: -63.494095 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -94.455155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.455155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.455155 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -28.588 Base-Backbone interact. energy: 0.290 local terms energy: -60.655140 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -8.788 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -81.818915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.818915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.818915 (E_RNA) where: Base-Base interactions energy: -23.313 where: short stacking energy: -20.430 Base-Backbone interact. energy: -1.411 local terms energy: -57.095088 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -87.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.353126 (E_RNA) where: Base-Base interactions energy: -23.137 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.354 local terms energy: -63.861763 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -88.101392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.101392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101392 (E_RNA) where: Base-Base interactions energy: -37.304 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.160 local terms energy: -50.636544 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -241.797328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.797328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.797328 (E_RNA) where: Base-Base interactions energy: -156.300 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.545 local terms energy: -84.952521 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -14.400 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -218.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705751 (E_RNA) where: Base-Base interactions energy: -142.528 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.756 local terms energy: -75.421674 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.293 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -241.814763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814763 (E_RNA) where: Base-Base interactions energy: -163.901 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.086 local terms energy: -77.828050 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -6.276 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -217.526683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.526683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.526683 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.182 local terms energy: -69.436682 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -15.608 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: 158 Temperature: 1.100000 Total energy: -168.510801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.510801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.510801 (E_RNA) where: Base-Base interactions energy: -100.163 where: short stacking energy: -42.035 Base-Backbone interact. energy: 1.477 local terms energy: -69.824667 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -173.421738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.421738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.421738 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.060 local terms energy: -73.325484 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -13.482 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -99.108306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.108306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.108306 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.473 local terms energy: -61.286043 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -87.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.528952 (E_RNA) where: Base-Base interactions energy: -30.214 where: short stacking energy: -23.097 Base-Backbone interact. energy: -0.306 local terms energy: -57.008534 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -117.132796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.132796 (E_RNA) where: Base-Base interactions energy: -57.143 where: short stacking energy: -39.292 Base-Backbone interact. energy: 0.076 local terms energy: -60.066162 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -7.782 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -82.213804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.213804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.213804 (E_RNA) where: Base-Base interactions energy: -27.436 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.236 local terms energy: -54.542090 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -233.413072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.413072 (E_RNA) where: Base-Base interactions energy: -152.585 where: short stacking energy: -59.335 Base-Backbone interact. energy: 0.586 local terms energy: -81.414190 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -250.139929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139929 (E_RNA) where: Base-Base interactions energy: -172.014 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.204 local terms energy: -77.921959 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -5.690 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -218.872034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.872034 (E_RNA) where: Base-Base interactions energy: -139.815 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.120 local terms energy: -78.937310 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -17.774 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -232.516131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.516131 (E_RNA) where: Base-Base interactions energy: -153.813 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.058 local terms energy: -78.644845 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -8.450 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -158.077273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.077273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.077273 (E_RNA) where: Base-Base interactions energy: -93.830 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.034 local terms energy: -64.212508 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -180.579171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.579171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.579171 (E_RNA) where: Base-Base interactions energy: -108.569 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.025 local terms energy: -71.985780 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -14.485 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -101.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.144731 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.071 local terms energy: -64.337278 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -92.374049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374049 (E_RNA) where: Base-Base interactions energy: -23.991 where: short stacking energy: -20.119 Base-Backbone interact. energy: -0.159 local terms energy: -68.223758 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -94.469351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.469351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.469351 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.683 local terms energy: -57.331505 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -98.376059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.376059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.376059 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.022 local terms energy: -58.847554 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -261.956841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.956841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.956841 (E_RNA) where: Base-Base interactions energy: -175.144 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.388 local terms energy: -86.424711 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -15.737 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -231.241590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.241590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.241590 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.120 local terms energy: -83.874701 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -212.632867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.632867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.632867 (E_RNA) where: Base-Base interactions energy: -139.522 where: short stacking energy: -62.857 Base-Backbone interact. energy: 0.342 local terms energy: -73.452617 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -210.333013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.333013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.333013 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.053 local terms energy: -76.923789 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -197.054296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.054296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.054296 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -54.237 Base-Backbone interact. energy: 0.490 local terms energy: -67.326763 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -11.034 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -157.819260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.819260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.819260 (E_RNA) where: Base-Base interactions energy: -96.971 where: short stacking energy: -49.270 Base-Backbone interact. energy: -0.546 local terms energy: -60.302168 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -91.818016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.818016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.818016 (E_RNA) where: Base-Base interactions energy: -34.181 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.165 local terms energy: -57.471508 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -95.653241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.653241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653241 (E_RNA) where: Base-Base interactions energy: -30.066 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.099 local terms energy: -65.487770 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -87.990164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.990164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.990164 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -18.888 Base-Backbone interact. energy: -0.156 local terms energy: -50.893905 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -86.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.795849 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -17.956 Base-Backbone interact. energy: -1.560 local terms energy: -57.289305 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.501 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -260.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.601290 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.171 local terms energy: -80.964534 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -17.260 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -218.470705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.470705 (E_RNA) where: Base-Base interactions energy: -147.368 where: short stacking energy: -59.139 Base-Backbone interact. energy: -0.386 local terms energy: -70.715945 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -14.004 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -221.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793813 (E_RNA) where: Base-Base interactions energy: -141.157 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.176 local terms energy: -80.460721 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.048 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -219.655758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.655758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.655758 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.415 local terms energy: -79.273501 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -143.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147750 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.443 local terms energy: -58.381380 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -159.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.495590 (E_RNA) where: Base-Base interactions energy: -97.964 where: short stacking energy: -49.303 Base-Backbone interact. energy: 0.255 local terms energy: -61.786939 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -94.125780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.125780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.125780 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.201 local terms energy: -61.187016 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -9.380 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -94.734540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.734540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.734540 (E_RNA) where: Base-Base interactions energy: -28.206 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.118 local terms energy: -66.410761 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -94.042784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.042784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.042784 (E_RNA) where: Base-Base interactions energy: -27.467 where: short stacking energy: -26.117 Base-Backbone interact. energy: 0.303 local terms energy: -66.878277 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -4.490 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -88.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.422483 (E_RNA) where: Base-Base interactions energy: -25.454 where: short stacking energy: -25.454 Base-Backbone interact. energy: -0.069 local terms energy: -62.900057 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -257.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.356417 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -63.514 Base-Backbone interact. energy: -0.262 local terms energy: -79.582849 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -9.896 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: 162 Temperature: 0.950000 Total energy: -223.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.460393 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.466 local terms energy: -84.741679 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -227.946320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946320 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -65.664 Base-Backbone interact. energy: -0.125 local terms energy: -81.075978 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -214.916541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.916541 (E_RNA) where: Base-Base interactions energy: -142.718 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.664 local terms energy: -71.534641 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -185.131220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.131220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.131220 (E_RNA) where: Base-Base interactions energy: -125.943 where: short stacking energy: -47.789 Base-Backbone interact. energy: 0.154 local terms energy: -59.342117 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -149.466184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.466184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.466184 (E_RNA) where: Base-Base interactions energy: -83.561 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.199 local terms energy: -65.705366 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -88.489506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.489506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.489506 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -26.171 Base-Backbone interact. energy: -0.193 local terms energy: -57.617821 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -9.928 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -88.748487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.748487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.748487 (E_RNA) where: Base-Base interactions energy: -23.556 where: short stacking energy: -14.789 Base-Backbone interact. energy: -0.331 local terms energy: -64.860875 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: 0.206 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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -91.551050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.551050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.551050 (E_RNA) where: Base-Base interactions energy: -23.530 where: short stacking energy: -22.623 Base-Backbone interact. energy: -0.082 local terms energy: -67.939232 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -77.977559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.977559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.977559 (E_RNA) where: Base-Base interactions energy: -19.171 where: short stacking energy: -19.131 Base-Backbone interact. energy: -0.288 local terms energy: -58.518101 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -263.992715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.992715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992715 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -65.464 Base-Backbone interact. energy: 0.472 local terms energy: -76.995335 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.129 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -232.949265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.949265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.949265 (E_RNA) where: Base-Base interactions energy: -151.654 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.041 local terms energy: -81.254977 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -20.385 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -222.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938197 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.111 local terms energy: -79.840544 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.032 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -213.855337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855337 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.125 local terms energy: -73.519511 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -172.332542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.332542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.332542 (E_RNA) where: Base-Base interactions energy: -106.653 where: short stacking energy: -41.025 Base-Backbone interact. energy: 0.458 local terms energy: -66.138052 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -131.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.522089 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -40.888 Base-Backbone interact. energy: -1.317 local terms energy: -62.477350 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -6.637 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -104.506295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.506295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.506295 (E_RNA) where: Base-Base interactions energy: -36.433 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.185 local terms energy: -67.887964 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -95.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.464933 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.060 local terms energy: -62.185355 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -102.345420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.345420 (E_RNA) where: Base-Base interactions energy: -38.978 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.119 local terms energy: -63.247518 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -75.373227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.373227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.373227 (E_RNA) where: Base-Base interactions energy: -14.576 where: short stacking energy: -14.576 Base-Backbone interact. energy: 0.290 local terms energy: -61.087217 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.291 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -261.312972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.312972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.312972 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.192 local terms energy: -83.132836 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -236.787168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.787168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.787168 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.076 local terms energy: -83.735651 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -18.493 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -222.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.244995 (E_RNA) where: Base-Base interactions energy: -142.399 where: short stacking energy: -63.471 Base-Backbone interact. energy: -0.212 local terms energy: -79.633630 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -16.503 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -211.392834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.392834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.392834 (E_RNA) where: Base-Base interactions energy: -139.083 where: short stacking energy: -50.106 Base-Backbone interact. energy: -0.751 local terms energy: -71.559038 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -176.610740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.610740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.610740 (E_RNA) where: Base-Base interactions energy: -106.990 where: short stacking energy: -46.601 Base-Backbone interact. energy: -0.988 local terms energy: -68.633684 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -7.298 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: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -117.927434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.927434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.927434 (E_RNA) where: Base-Base interactions energy: -59.886 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.309 local terms energy: -57.732577 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -12.330 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -108.920723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.920723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.920723 (E_RNA) where: Base-Base interactions energy: -46.604 where: short stacking energy: -36.040 Base-Backbone interact. energy: -1.144 local terms energy: -61.172227 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.234 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -101.158209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.158209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.158209 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -32.622 Base-Backbone interact. energy: 0.110 local terms energy: -61.787984 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.026 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -93.963459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.963459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.963459 (E_RNA) where: Base-Base interactions energy: -37.627 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.115 local terms energy: -56.220727 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -3.688 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -94.861490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.861490 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -24.479 Base-Backbone interact. energy: -0.520 local terms energy: -53.655874 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -263.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.291434 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -75.438 Base-Backbone interact. energy: 1.000 local terms energy: -84.622257 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -18.761 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -235.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295072 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.185 local terms energy: -81.871577 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -194.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.429967 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.165 local terms energy: -66.467932 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -218.454413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.454413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454413 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.206 local terms energy: -70.376520 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -172.975388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.975388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.975388 (E_RNA) where: Base-Base interactions energy: -100.046 where: short stacking energy: -55.618 Base-Backbone interact. energy: 1.429 local terms energy: -74.358263 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -16.325 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -96.720876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.720876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.720876 (E_RNA) where: Base-Base interactions energy: -27.369 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.332 local terms energy: -69.019783 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -103.165810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.165810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.165810 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.955 local terms energy: -62.266947 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -6.904 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: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -88.546400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.546400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.546400 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.086 local terms energy: -57.628152 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -91.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.943901 (E_RNA) where: Base-Base interactions energy: -33.887 where: short stacking energy: -30.717 Base-Backbone interact. energy: 0.391 local terms energy: -58.448785 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -90.079921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.079921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.079921 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -13.369 Base-Backbone interact. energy: -0.797 local terms energy: -55.363761 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -5.639 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -242.098525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.098525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.098525 (E_RNA) where: Base-Base interactions energy: -159.932 where: short stacking energy: -70.245 Base-Backbone interact. energy: 0.302 local terms energy: -82.468800 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.879 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -239.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.137562 (E_RNA) where: Base-Base interactions energy: -160.059 where: short stacking energy: -65.713 Base-Backbone interact. energy: -1.183 local terms energy: -77.894803 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -13.314 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -230.843829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.843829 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.068 local terms energy: -89.599026 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.991 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -201.821087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.821087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.821087 (E_RNA) where: Base-Base interactions energy: -130.849 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.263 local terms energy: -70.709453 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -13.144 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -190.743662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.743662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.743662 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.118 local terms energy: -73.996480 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -15.407 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -107.541794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.541794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.541794 (E_RNA) where: Base-Base interactions energy: -36.061 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.263 local terms energy: -71.217342 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -7.212 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -98.779252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.779252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779252 (E_RNA) where: Base-Base interactions energy: -39.357 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.063 local terms energy: -59.359230 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -154.640904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.640904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.640904 (E_RNA) where: Base-Base interactions energy: -89.709 where: short stacking energy: -42.984 Base-Backbone interact. energy: 0.017 local terms energy: -64.948720 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -12.631 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -90.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.830929 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -25.510 Base-Backbone interact. energy: -1.096 local terms energy: -49.351547 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -76.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.035354 (E_RNA) where: Base-Base interactions energy: -22.221 where: short stacking energy: -20.264 Base-Backbone interact. energy: -0.208 local terms energy: -53.606526 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: 4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -235.152177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152177 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.022 local terms energy: -76.731797 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -240.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.272113 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.102 local terms energy: -86.527175 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -18.908 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -242.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.989493 (E_RNA) where: Base-Base interactions energy: -159.136 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.131 local terms energy: -83.723199 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -20.253 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -205.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.789146 (E_RNA) where: Base-Base interactions energy: -145.748 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.849 local terms energy: -59.191716 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -5.722 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -193.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.330773 (E_RNA) where: Base-Base interactions energy: -123.487 where: short stacking energy: -58.096 Base-Backbone interact. energy: 1.753 local terms energy: -71.597084 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.625 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -98.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.692885 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.170 local terms energy: -58.026366 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -9.965 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -109.945313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945313 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.319 local terms energy: -64.314090 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -147.069089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.069089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.069089 (E_RNA) where: Base-Base interactions energy: -85.729 where: short stacking energy: -43.614 Base-Backbone interact. energy: 0.183 local terms energy: -61.522497 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -4.789 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -89.949636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.949636 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -24.008 Base-Backbone interact. energy: 1.059 local terms energy: -43.581126 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -82.636269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.636269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.636269 (E_RNA) where: Base-Base interactions energy: -22.895 where: short stacking energy: -15.366 Base-Backbone interact. energy: -0.169 local terms energy: -59.572779 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -5.843 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -257.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.324436 (E_RNA) where: Base-Base interactions energy: -174.630 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.213 local terms energy: -82.480740 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -20.902 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -228.681752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.681752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.681752 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.192 local terms energy: -84.446214 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -216.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.249038 (E_RNA) where: Base-Base interactions energy: -141.025 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.119 local terms energy: -75.105270 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -227.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.161564 (E_RNA) where: Base-Base interactions energy: -145.048 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.007 local terms energy: -82.106747 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -8.502 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -201.971319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.971319 (E_RNA) where: Base-Base interactions energy: -128.887 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.247 local terms energy: -72.837326 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -101.239799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.239799 (E_RNA) where: Base-Base interactions energy: -51.186 where: short stacking energy: -16.503 Base-Backbone interact. energy: 0.511 local terms energy: -50.564085 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -148.700880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.700880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.700880 (E_RNA) where: Base-Base interactions energy: -92.241 where: short stacking energy: -44.148 Base-Backbone interact. energy: -0.013 local terms energy: -56.446875 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -6.395 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -99.890677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.890677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.890677 (E_RNA) where: Base-Base interactions energy: -45.193 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.090 local terms energy: -54.607629 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -92.857821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857821 (E_RNA) where: Base-Base interactions energy: -24.729 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.268 local terms energy: -67.861520 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -78.740841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.740841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.740841 (E_RNA) where: Base-Base interactions energy: -18.448 where: short stacking energy: -18.448 Base-Backbone interact. energy: -0.196 local terms energy: -60.096806 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -252.107145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.107145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.107145 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -64.327 Base-Backbone interact. energy: -0.108 local terms energy: -81.146943 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -17.912 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -210.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.790907 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.909 local terms energy: -87.500774 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -17.151 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -213.994395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.994395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.994395 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -53.555 Base-Backbone interact. energy: -0.254 local terms energy: -70.475661 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -11.916 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -228.503753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503753 (E_RNA) where: Base-Base interactions energy: -146.192 where: short stacking energy: -64.274 Base-Backbone interact. energy: 2.715 local terms energy: -85.026948 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.114 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -174.002900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.002900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002900 (E_RNA) where: Base-Base interactions energy: -100.238 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.023 local terms energy: -73.741155 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.801 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -167.568247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.568247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.568247 (E_RNA) where: Base-Base interactions energy: -97.274 where: short stacking energy: -41.466 Base-Backbone interact. energy: -0.611 local terms energy: -69.683374 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -91.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.827887 (E_RNA) where: Base-Base interactions energy: -38.538 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.163 local terms energy: -53.126781 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -100.641202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641202 (E_RNA) where: Base-Base interactions energy: -40.404 where: short stacking energy: -20.084 Base-Backbone interact. energy: -0.376 local terms energy: -59.860777 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -1.043 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: 169 Temperature: 1.300000 Total energy: -103.404484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.404484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.404484 (E_RNA) where: Base-Base interactions energy: -34.502 where: short stacking energy: -32.801 Base-Backbone interact. energy: -0.124 local terms energy: -68.778276 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -11.959 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -85.511271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.511271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.511271 (E_RNA) where: Base-Base interactions energy: -25.116 where: short stacking energy: -23.129 Base-Backbone interact. energy: -0.512 local terms energy: -59.883290 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -247.976524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.976524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.976524 (E_RNA) where: Base-Base interactions energy: -165.842 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.183 local terms energy: -81.951708 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -14.750 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -231.540407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.540407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.540407 (E_RNA) where: Base-Base interactions energy: -148.856 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.071 local terms energy: -82.613388 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -23.219 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -218.496859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.496859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496859 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.494 local terms energy: -75.445110 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -9.472 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -230.875358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.875358 (E_RNA) where: Base-Base interactions energy: -148.585 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.102 local terms energy: -82.188178 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -20.561 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -176.267692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.267692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.267692 (E_RNA) where: Base-Base interactions energy: -98.083 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.775 local terms energy: -77.409828 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -169.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.458838 (E_RNA) where: Base-Base interactions energy: -95.409 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.052 local terms energy: -73.997578 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -99.772335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.772335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.772335 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -20.391 Base-Backbone interact. energy: 0.060 local terms energy: -58.131303 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -92.683037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.683037 (E_RNA) where: Base-Base interactions energy: -44.081 where: short stacking energy: -38.734 Base-Backbone interact. energy: -0.020 local terms energy: -48.581867 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -1.914 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -91.992331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.992331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.992331 (E_RNA) where: Base-Base interactions energy: -29.835 where: short stacking energy: -26.376 Base-Backbone interact. energy: -0.477 local terms energy: -61.680799 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -7.480 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -86.613842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.613842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613842 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -14.002 Base-Backbone interact. energy: -0.524 local terms energy: -56.512753 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -248.724230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724230 (E_RNA) where: Base-Base interactions energy: -161.711 where: short stacking energy: -67.037 Base-Backbone interact. energy: -1.336 local terms energy: -85.677461 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -21.695 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -244.134407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.134407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.134407 (E_RNA) where: Base-Base interactions energy: -160.858 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.340 local terms energy: -82.936380 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -222.729348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.729348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.729348 (E_RNA) where: Base-Base interactions energy: -144.541 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.008 local terms energy: -78.180318 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -200.824227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.824227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.824227 (E_RNA) where: Base-Base interactions energy: -117.217 where: short stacking energy: -50.405 Base-Backbone interact. energy: 0.379 local terms energy: -83.986578 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -207.904152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.904152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.904152 (E_RNA) where: Base-Base interactions energy: -138.707 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.174 local terms energy: -69.023086 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -176.212053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.212053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.212053 (E_RNA) where: Base-Base interactions energy: -109.104 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.127 local terms energy: -66.980436 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -101.942571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.942571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.942571 (E_RNA) where: Base-Base interactions energy: -45.745 where: short stacking energy: -37.124 Base-Backbone interact. energy: 0.858 local terms energy: -57.055504 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -92.888330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.888330 (E_RNA) where: Base-Base interactions energy: -39.620 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.236 local terms energy: -53.032481 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -0.961 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -89.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.797188 (E_RNA) where: Base-Base interactions energy: -25.190 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.162 local terms energy: -64.444637 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -79.382556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.382556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.382556 (E_RNA) where: Base-Base interactions energy: -29.480 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.321 local terms energy: -49.580792 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -3.033 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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -232.808469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.808469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.808469 (E_RNA) where: Base-Base interactions energy: -149.950 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.077 local terms energy: -82.781318 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -242.115753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115753 (E_RNA) where: Base-Base interactions energy: -157.083 where: short stacking energy: -70.477 Base-Backbone interact. energy: 1.084 local terms energy: -86.116566 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.410 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -198.352256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.352256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.352256 (E_RNA) where: Base-Base interactions energy: -119.714 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.010 local terms energy: -78.628103 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -14.886 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -212.145661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.145661 (E_RNA) where: Base-Base interactions energy: -137.899 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.061 local terms energy: -74.185877 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -216.110941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.110941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110941 (E_RNA) where: Base-Base interactions energy: -142.193 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.132 local terms energy: -73.785970 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -179.644990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644990 (E_RNA) where: Base-Base interactions energy: -112.363 where: short stacking energy: -47.876 Base-Backbone interact. energy: -0.201 local terms energy: -67.081225 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -97.039081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.039081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.039081 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -25.261 Base-Backbone interact. energy: -0.322 local terms energy: -60.489672 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.456 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -101.126174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.126174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.126174 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.094 local terms energy: -60.832588 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -7.463 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -99.323464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.323464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.323464 (E_RNA) where: Base-Base interactions energy: -43.704 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.131 local terms energy: -55.487699 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -78.362121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.362121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.362121 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -18.598 Base-Backbone interact. energy: -0.208 local terms energy: -52.120465 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -5.058 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -228.446035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.446035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.446035 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -70.916 Base-Backbone interact. energy: -0.307 local terms energy: -67.529514 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -241.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.495006 (E_RNA) where: Base-Base interactions energy: -159.756 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.229 local terms energy: -81.509984 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.409 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -207.106714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.106714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.106714 (E_RNA) where: Base-Base interactions energy: -116.372 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.006 local terms energy: -90.729071 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.307 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -221.052573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.052573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.052573 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -51.070 Base-Backbone interact. energy: -1.240 local terms energy: -88.196177 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -203.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544674 (E_RNA) where: Base-Base interactions energy: -125.741 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.210 local terms energy: -77.593179 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -11.359 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -168.230982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.230982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.230982 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.054 local terms energy: -61.848283 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -92.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.781500 (E_RNA) where: Base-Base interactions energy: -32.074 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.208 local terms energy: -60.499383 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -91.657067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.657067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.657067 (E_RNA) where: Base-Base interactions energy: -23.369 where: short stacking energy: -23.469 Base-Backbone interact. energy: 0.096 local terms energy: -68.384776 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -88.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.758285 (E_RNA) where: Base-Base interactions energy: -24.601 where: short stacking energy: -23.714 Base-Backbone interact. energy: 0.409 local terms energy: -64.566528 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -101.670466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.670466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.670466 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -43.388 Base-Backbone interact. energy: 0.071 local terms energy: -57.626095 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -252.387920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.387920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.387920 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.398 local terms energy: -91.390426 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -15.765 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -231.909635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.909635 (E_RNA) where: Base-Base interactions energy: -156.390 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.225 local terms energy: -75.295409 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -235.217540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.217540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.217540 (E_RNA) where: Base-Base interactions energy: -154.403 where: short stacking energy: -61.313 Base-Backbone interact. energy: -0.544 local terms energy: -80.270838 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -208.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.586716 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -63.485 Base-Backbone interact. energy: 0.431 local terms energy: -72.360371 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -210.269727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.269727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.269727 (E_RNA) where: Base-Base interactions energy: -141.313 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.525 local terms energy: -68.431157 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -10.395 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -121.327170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327170 (E_RNA) where: Base-Base interactions energy: -66.224 where: short stacking energy: -44.769 Base-Backbone interact. energy: -0.271 local terms energy: -54.831854 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -91.796721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.796721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.796721 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -18.027 Base-Backbone interact. energy: -0.153 local terms energy: -56.061712 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -89.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986735 (E_RNA) where: Base-Base interactions energy: -21.128 where: short stacking energy: -21.128 Base-Backbone interact. energy: -0.171 local terms energy: -68.687683 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -84.335265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.335265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.335265 (E_RNA) where: Base-Base interactions energy: -27.475 where: short stacking energy: -12.828 Base-Backbone interact. energy: 0.374 local terms energy: -57.234981 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: 0.912 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -82.251902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.251902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.251902 (E_RNA) where: Base-Base interactions energy: -29.845 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.195 local terms energy: -52.212646 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -11.581 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -250.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.453358 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -61.769 Base-Backbone interact. energy: 0.071 local terms energy: -86.863530 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.109 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -240.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.870833 (E_RNA) where: Base-Base interactions energy: -158.258 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.945 local terms energy: -81.667859 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -221.849795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849795 (E_RNA) where: Base-Base interactions energy: -140.515 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.578 local terms energy: -80.756808 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.687 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -204.596589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.596589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.596589 (E_RNA) where: Base-Base interactions energy: -122.025 where: short stacking energy: -55.268 Base-Backbone interact. energy: 0.196 local terms energy: -82.768077 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -17.171 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: 175 Temperature: 1.100000 Total energy: -202.197601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.197601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.197601 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.220 local terms energy: -62.650648 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -105.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630220 (E_RNA) where: Base-Base interactions energy: -48.396 where: short stacking energy: -29.618 Base-Backbone interact. energy: -0.315 local terms energy: -56.919855 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -104.800217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800217 (E_RNA) where: Base-Base interactions energy: -38.551 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.152 local terms energy: -66.097124 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -83.978163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.978163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.978163 (E_RNA) where: Base-Base interactions energy: -26.647 where: short stacking energy: -20.383 Base-Backbone interact. energy: -0.204 local terms energy: -57.126858 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -7.618 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -83.049917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.049917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.049917 (E_RNA) where: Base-Base interactions energy: -22.145 where: short stacking energy: -18.697 Base-Backbone interact. energy: -0.285 local terms energy: -60.620301 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -84.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.056496 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -24.368 Base-Backbone interact. energy: 2.358 local terms energy: -47.382002 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -10.926 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -239.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.423075 (E_RNA) where: Base-Base interactions energy: -154.075 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.180 local terms energy: -85.168426 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -22.417 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -240.990500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.990500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.990500 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.285 local terms energy: -79.296124 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -207.361537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361537 (E_RNA) where: Base-Base interactions energy: -117.430 where: short stacking energy: -49.744 Base-Backbone interact. energy: -0.089 local terms energy: -89.842897 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.675 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -217.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.260047 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -53.924 Base-Backbone interact. energy: -1.475 local terms energy: -80.264560 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -205.724492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.724492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.724492 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -59.381 Base-Backbone interact. energy: -0.050 local terms energy: -61.923953 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -126.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.132884 (E_RNA) where: Base-Base interactions energy: -60.211 where: short stacking energy: -37.927 Base-Backbone interact. energy: -0.290 local terms energy: -65.631947 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -100.623624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.623624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623624 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.341 local terms energy: -54.437017 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 7.197 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -95.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.985942 (E_RNA) where: Base-Base interactions energy: -25.939 where: short stacking energy: -25.900 Base-Backbone interact. energy: -0.007 local terms energy: -70.040267 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.830105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.830105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.830105 (E_RNA) where: Base-Base interactions energy: -24.200 where: short stacking energy: -24.400 Base-Backbone interact. energy: 1.708 local terms energy: -64.337961 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -82.984121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.984121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.984121 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -26.102 Base-Backbone interact. energy: -0.294 local terms energy: -51.125324 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -247.605595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.605595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.605595 (E_RNA) where: Base-Base interactions energy: -166.337 where: short stacking energy: -71.681 Base-Backbone interact. energy: -1.452 local terms energy: -79.817122 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -244.073772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.073772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.073772 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.384 local terms energy: -82.067029 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -189.822696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822696 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -56.394 Base-Backbone interact. energy: 0.687 local terms energy: -80.494325 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -228.475971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.475971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475971 (E_RNA) where: Base-Base interactions energy: -144.091 where: short stacking energy: -58.915 Base-Backbone interact. energy: -1.057 local terms energy: -83.327530 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.401 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -205.216058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.216058 (E_RNA) where: Base-Base interactions energy: -130.116 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.789 local terms energy: -74.311035 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -16.148 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -106.900566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.900566 (E_RNA) where: Base-Base interactions energy: -40.881 where: short stacking energy: -40.881 Base-Backbone interact. energy: -0.016 local terms energy: -66.003514 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -7.738 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -93.507250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.507250 (E_RNA) where: Base-Base interactions energy: -33.466 where: short stacking energy: -27.568 Base-Backbone interact. energy: -0.256 local terms energy: -59.784967 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.601 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -88.877642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.877642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.877642 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -23.665 Base-Backbone interact. energy: -0.163 local terms energy: -51.519252 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -5.914 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) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -90.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.717518 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -36.467 Base-Backbone interact. energy: -0.309 local terms energy: -53.940984 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -88.685220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.685220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.685220 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -21.693 Base-Backbone interact. energy: -0.294 local terms energy: -53.323572 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -6.882 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -253.365362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.365362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.365362 (E_RNA) where: Base-Base interactions energy: -169.120 where: short stacking energy: -65.190 Base-Backbone interact. energy: 1.017 local terms energy: -85.263321 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -248.199958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.199958 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.433 local terms energy: -84.418966 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -12.267 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -200.382984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.382984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.382984 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.153 local terms energy: -73.741577 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.780 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -204.367159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367159 (E_RNA) where: Base-Base interactions energy: -132.784 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.108 local terms energy: -71.475338 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.830 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -217.301136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301136 (E_RNA) where: Base-Base interactions energy: -146.313 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.649 local terms energy: -70.339682 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -100.949943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.949943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.949943 (E_RNA) where: Base-Base interactions energy: -37.896 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.010 local terms energy: -63.044201 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.965 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -97.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431550 (E_RNA) where: Base-Base interactions energy: -33.840 where: short stacking energy: -31.256 Base-Backbone interact. energy: -0.462 local terms energy: -63.129475 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -5.173 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -103.320895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.320895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.320895 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.245 local terms energy: -59.080059 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -4.840 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -80.142899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142899 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -26.360 Base-Backbone interact. energy: -0.008 local terms energy: -53.774679 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -87.938829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.938829 (E_RNA) where: Base-Base interactions energy: -32.259 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.071 local terms energy: -55.608669 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -2.068 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -253.247984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.247984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.247984 (E_RNA) where: Base-Base interactions energy: -164.705 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.392 local terms energy: -88.150961 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -16.377 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -244.205034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.205034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.205034 (E_RNA) where: Base-Base interactions energy: -159.361 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.401 local terms energy: -84.443713 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -203.743055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.743055 (E_RNA) where: Base-Base interactions energy: -133.747 where: short stacking energy: -61.315 Base-Backbone interact. energy: 0.409 local terms energy: -70.405664 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -8.454 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -204.710343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710343 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -56.549 Base-Backbone interact. energy: -0.482 local terms energy: -64.695794 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -7.027 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: 179 Temperature: 1.100000 Total energy: -194.333204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.333204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.333204 (E_RNA) where: Base-Base interactions energy: -124.390 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.197 local terms energy: -69.745524 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -15.052 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -103.080625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.080625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.080625 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -31.706 Base-Backbone interact. energy: 2.602 local terms energy: -73.108439 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -110.271760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.271760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.271760 (E_RNA) where: Base-Base interactions energy: -44.471 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.062 local terms energy: -65.739341 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -92.545723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.545723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.545723 (E_RNA) where: Base-Base interactions energy: -34.317 where: short stacking energy: -34.317 Base-Backbone interact. energy: -1.335 local terms energy: -56.893719 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -5.349 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -97.640476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.640476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.640476 (E_RNA) where: Base-Base interactions energy: -51.546 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.364 local terms energy: -45.730607 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -85.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.544500 (E_RNA) where: Base-Base interactions energy: -33.458 where: short stacking energy: -5.036 Base-Backbone interact. energy: -0.673 local terms energy: -51.413640 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -257.019455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.019455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.019455 (E_RNA) where: Base-Base interactions energy: -167.703 where: short stacking energy: -67.017 Base-Backbone interact. energy: -2.151 local terms energy: -87.165235 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -240.905696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.905696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.905696 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.454 local terms energy: -88.724316 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -211.787526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787526 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -53.804 Base-Backbone interact. energy: -0.518 local terms energy: -73.332836 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -200.587573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.587573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.587573 (E_RNA) where: Base-Base interactions energy: -122.042 where: short stacking energy: -47.780 Base-Backbone interact. energy: -0.292 local terms energy: -78.254154 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -205.405156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.405156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.405156 (E_RNA) where: Base-Base interactions energy: -140.998 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.474 local terms energy: -63.932410 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -104.435858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.435858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.435858 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -22.432 Base-Backbone interact. energy: -0.366 local terms energy: -62.636628 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -138.979461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979461 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.449 local terms energy: -73.501676 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -8.335 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -101.695012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695012 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -34.033 Base-Backbone interact. energy: -0.150 local terms energy: -63.566921 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -92.358017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.358017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.358017 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.271 local terms energy: -60.410727 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -83.399365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.399365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.399365 (E_RNA) where: Base-Base interactions energy: -30.044 where: short stacking energy: -23.867 Base-Backbone interact. energy: -0.522 local terms energy: -52.833933 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -3.787 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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -252.617991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.617991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.617991 (E_RNA) where: Base-Base interactions energy: -162.550 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.164 local terms energy: -89.903342 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -255.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205426 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.507 local terms energy: -78.075646 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -18.118 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -216.543657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.543657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.543657 (E_RNA) where: Base-Base interactions energy: -138.625 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.004 local terms energy: -77.914071 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -203.015848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.015848 (E_RNA) where: Base-Base interactions energy: -130.206 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.578 local terms energy: -72.232474 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -170.498996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.498996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.498996 (E_RNA) where: Base-Base interactions energy: -99.158 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.195 local terms energy: -71.146985 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -172.849231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.849231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.849231 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -46.572 Base-Backbone interact. energy: -0.120 local terms energy: -72.621504 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -88.367453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367453 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -22.664 Base-Backbone interact. energy: -0.299 local terms energy: -57.127585 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -100.529055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.529055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529055 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -38.130 Base-Backbone interact. energy: 1.677 local terms energy: -53.812538 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -87.003041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.003041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.003041 (E_RNA) where: Base-Base interactions energy: -29.964 where: short stacking energy: -29.964 Base-Backbone interact. energy: -0.488 local terms energy: -56.551624 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -9.009 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -78.905374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.905374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.905374 (E_RNA) where: Base-Base interactions energy: -20.080 where: short stacking energy: -18.468 Base-Backbone interact. energy: -0.059 local terms energy: -58.766708 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: 1.708 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -250.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.522195 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.146 local terms energy: -83.986118 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.980 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -253.149993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.149993 (E_RNA) where: Base-Base interactions energy: -172.612 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.600 local terms energy: -79.937623 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.127 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -225.772583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.772583 (E_RNA) where: Base-Base interactions energy: -142.233 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.540 local terms energy: -82.999357 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -206.726541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.726541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.726541 (E_RNA) where: Base-Base interactions energy: -137.532 where: short stacking energy: -59.780 Base-Backbone interact. energy: -0.344 local terms energy: -68.850274 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -7.517 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -170.137756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.137756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.137756 (E_RNA) where: Base-Base interactions energy: -102.872 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.160 local terms energy: -67.105712 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -167.014164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.014164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.014164 (E_RNA) where: Base-Base interactions energy: -92.784 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.144 local terms energy: -74.086719 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -92.068257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.068257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.068257 (E_RNA) where: Base-Base interactions energy: -39.877 where: short stacking energy: -35.743 Base-Backbone interact. energy: 0.086 local terms energy: -52.277106 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -89.201821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.201821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.201821 (E_RNA) where: Base-Base interactions energy: -40.721 where: short stacking energy: -31.168 Base-Backbone interact. energy: 0.137 local terms energy: -48.618684 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -110.650304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.650304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.650304 (E_RNA) where: Base-Base interactions energy: -56.276 where: short stacking energy: -26.441 Base-Backbone interact. energy: 0.120 local terms energy: -54.494331 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.713 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -82.397437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.397437 (E_RNA) where: Base-Base interactions energy: -23.920 where: short stacking energy: -14.567 Base-Backbone interact. energy: 0.566 local terms energy: -59.042564 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -254.107356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107356 (E_RNA) where: Base-Base interactions energy: -169.933 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.353 local terms energy: -83.820721 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.376 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -230.697958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.697958 (E_RNA) where: Base-Base interactions energy: -140.261 where: short stacking energy: -70.129 Base-Backbone interact. energy: -1.149 local terms energy: -89.287609 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -236.776487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.776487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.776487 (E_RNA) where: Base-Base interactions energy: -158.687 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.167 local terms energy: -77.922069 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -18.820 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -213.425970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.425970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.425970 (E_RNA) where: Base-Base interactions energy: -138.596 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.058 local terms energy: -74.771688 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -165.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479313 (E_RNA) where: Base-Base interactions energy: -95.219 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.932 local terms energy: -69.328523 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -153.935167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.935167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.935167 (E_RNA) where: Base-Base interactions energy: -94.181 where: short stacking energy: -44.104 Base-Backbone interact. energy: 0.237 local terms energy: -59.991577 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -109.915177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.915177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.915177 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.099 local terms energy: -58.535120 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -96.069628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.069628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.069628 (E_RNA) where: Base-Base interactions energy: -27.991 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.004 local terms energy: -68.074159 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -91.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.035713 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -30.566 Base-Backbone interact. energy: 0.248 local terms energy: -57.806322 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -9.089 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: 183 Temperature: 1.350000 Total energy: -82.456214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.456214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.456214 (E_RNA) where: Base-Base interactions energy: -21.121 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.205 local terms energy: -61.130728 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -240.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574253 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.342 local terms energy: -90.793149 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -241.970596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.970596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970596 (E_RNA) where: Base-Base interactions energy: -158.022 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.760 local terms energy: -83.188303 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.880 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -224.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.057079 (E_RNA) where: Base-Base interactions energy: -147.633 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.036 local terms energy: -76.388181 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.368 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -225.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191974 (E_RNA) where: Base-Base interactions energy: -160.478 where: short stacking energy: -59.857 Base-Backbone interact. energy: -1.040 local terms energy: -63.674382 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -7.500 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -154.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.703645 (E_RNA) where: Base-Base interactions energy: -81.957 where: short stacking energy: -45.441 Base-Backbone interact. energy: -0.346 local terms energy: -72.399791 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -164.727244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.727244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.727244 (E_RNA) where: Base-Base interactions energy: -93.054 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.051 local terms energy: -71.622373 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -6.776 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: 184 Temperature: 1.200000 Total energy: -97.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875026 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.250 local terms energy: -60.270542 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -90.884521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.884521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.884521 (E_RNA) where: Base-Base interactions energy: -33.969 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.448 local terms energy: -56.467634 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -96.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.005983 (E_RNA) where: Base-Base interactions energy: -37.873 where: short stacking energy: -30.673 Base-Backbone interact. energy: -1.252 local terms energy: -56.881146 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -92.352238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.352238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352238 (E_RNA) where: Base-Base interactions energy: -31.071 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.107 local terms energy: -61.174791 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -7.438 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -240.388162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.388162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.388162 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -61.117 Base-Backbone interact. energy: -1.054 local terms energy: -82.114957 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -235.300756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300756 (E_RNA) where: Base-Base interactions energy: -154.286 where: short stacking energy: -66.891 Base-Backbone interact. energy: 0.213 local terms energy: -81.228317 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -233.087094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.087094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087094 (E_RNA) where: Base-Base interactions energy: -163.445 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.513 local terms energy: -69.129352 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -10.782 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -243.673940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673940 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.241 local terms energy: -83.656039 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -166.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.568747 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.133 local terms energy: -68.366965 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -155.335346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.335346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.335346 (E_RNA) where: Base-Base interactions energy: -90.933 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.603 local terms energy: -63.800159 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -97.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.803209 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -24.056 Base-Backbone interact. energy: -2.286 local terms energy: -55.689182 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -9.760 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -116.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.686660 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.041 local terms energy: -57.163158 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -114.169070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.169070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.169070 (E_RNA) where: Base-Base interactions energy: -43.492 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.156 local terms energy: -70.521205 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -90.192964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.192964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.192964 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -19.387 Base-Backbone interact. energy: 1.248 local terms energy: -51.523331 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -245.662272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.662272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.662272 (E_RNA) where: Base-Base interactions energy: -159.989 where: short stacking energy: -70.257 Base-Backbone interact. energy: -0.531 local terms energy: -85.142644 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -20.176 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -222.960503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.960503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.960503 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.309 local terms energy: -79.925019 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -223.356285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.356285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356285 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -60.196 Base-Backbone interact. energy: 0.054 local terms energy: -80.589978 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -239.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210911 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.578 local terms energy: -77.913091 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -169.678970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.678970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.678970 (E_RNA) where: Base-Base interactions energy: -103.004 where: short stacking energy: -51.333 Base-Backbone interact. energy: 0.439 local terms energy: -67.113806 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -159.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.268756 (E_RNA) where: Base-Base interactions energy: -88.794 where: short stacking energy: -41.516 Base-Backbone interact. energy: -2.510 local terms energy: -67.964578 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -115.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.032784 (E_RNA) where: Base-Base interactions energy: -69.132 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.406 local terms energy: -45.495410 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -102.623086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623086 (E_RNA) where: Base-Base interactions energy: -43.197 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.090 local terms energy: -59.336098 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -80.752166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.752166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.752166 (E_RNA) where: Base-Base interactions energy: -20.343 where: short stacking energy: -20.343 Base-Backbone interact. energy: -0.098 local terms energy: -60.310764 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -89.220552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.220552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.220552 (E_RNA) where: Base-Base interactions energy: -37.992 where: short stacking energy: -37.992 Base-Backbone interact. energy: -0.008 local terms energy: -51.219697 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -228.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.305409 (E_RNA) where: Base-Base interactions energy: -142.545 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.541 local terms energy: -85.219032 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -228.541502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.541502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.541502 (E_RNA) where: Base-Base interactions energy: -146.126 where: short stacking energy: -52.716 Base-Backbone interact. energy: -0.339 local terms energy: -82.076384 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -227.589446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.589446 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -56.907 Base-Backbone interact. energy: -0.181 local terms energy: -78.474471 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -17.865 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -227.919394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.919394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.919394 (E_RNA) where: Base-Base interactions energy: -152.146 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.212 local terms energy: -75.560885 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -161.830954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.830954 (E_RNA) where: Base-Base interactions energy: -101.481 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.013 local terms energy: -60.336489 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -168.789498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.789498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.789498 (E_RNA) where: Base-Base interactions energy: -92.995 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.382 local terms energy: -75.412734 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -97.668731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.668731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668731 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -34.637 Base-Backbone interact. energy: -1.004 local terms energy: -45.431343 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -93.381057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381057 (E_RNA) where: Base-Base interactions energy: -32.077 where: short stacking energy: -22.636 Base-Backbone interact. energy: 0.161 local terms energy: -61.465022 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -7.566 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -93.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135871 (E_RNA) where: Base-Base interactions energy: -39.681 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.256 local terms energy: -53.198272 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -88.386319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.386319 (E_RNA) where: Base-Base interactions energy: -26.760 where: short stacking energy: -23.297 Base-Backbone interact. energy: -0.309 local terms energy: -61.318223 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -10.637 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -234.754206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.754206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.754206 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.394 local terms energy: -85.720370 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.202 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -230.709640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.709640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.709640 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.599 local terms energy: -86.123707 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -240.513996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.513996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.513996 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -64.460 Base-Backbone interact. energy: 1.056 local terms energy: -73.398648 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -226.956398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.956398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.956398 (E_RNA) where: Base-Base interactions energy: -145.196 where: short stacking energy: -59.241 Base-Backbone interact. energy: -0.266 local terms energy: -81.494589 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -15.738 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -173.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.458277 (E_RNA) where: Base-Base interactions energy: -107.521 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.144 local terms energy: -65.793317 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -163.320962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.320962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.320962 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.715 local terms energy: -63.917133 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -13.239 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -99.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170260 (E_RNA) where: Base-Base interactions energy: -33.548 where: short stacking energy: -33.548 Base-Backbone interact. energy: 0.184 local terms energy: -65.806160 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -89.413726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.413726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.413726 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -30.826 Base-Backbone interact. energy: 2.236 local terms energy: -56.683760 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -83.891491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.891491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.891491 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.037 local terms energy: -50.939054 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: 3.733 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -86.031369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.031369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.031369 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.163 local terms energy: -50.587941 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -7.490 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -223.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.810233 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -60.657 Base-Backbone interact. energy: -0.205 local terms energy: -75.728495 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -246.852508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.852508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.852508 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.773 local terms energy: -86.099415 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -214.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.490028 (E_RNA) where: Base-Base interactions energy: -129.737 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.634 local terms energy: -84.118988 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -220.059512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.059512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.059512 (E_RNA) where: Base-Base interactions energy: -141.810 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.236 local terms energy: -78.013388 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -174.613317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.613317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.613317 (E_RNA) where: Base-Base interactions energy: -99.568 where: short stacking energy: -45.489 Base-Backbone interact. energy: -0.028 local terms energy: -75.017344 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -179.618675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.618675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.618675 (E_RNA) where: Base-Base interactions energy: -105.605 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.015 local terms energy: -73.998648 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -16.054 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: 189 Temperature: 1.200000 Total energy: -105.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.242728 (E_RNA) where: Base-Base interactions energy: -34.182 where: short stacking energy: -32.735 Base-Backbone interact. energy: -0.244 local terms energy: -70.816448 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -8.862 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -94.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.164105 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -32.341 Base-Backbone interact. energy: 2.197 local terms energy: -61.645331 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.756 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -91.123872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.123872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.123872 (E_RNA) where: Base-Base interactions energy: -29.358 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.169 local terms energy: -61.597004 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -86.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861343 (E_RNA) where: Base-Base interactions energy: -35.542 where: short stacking energy: -30.388 Base-Backbone interact. energy: 0.647 local terms energy: -51.966892 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: 3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -254.945071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.945071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.945071 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -72.653 Base-Backbone interact. energy: -0.245 local terms energy: -82.835805 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -232.779848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779848 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.493 local terms energy: -83.310994 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -220.516936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.516936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.516936 (E_RNA) where: Base-Base interactions energy: -150.800 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.395 local terms energy: -69.322384 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.706 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: 190 Temperature: 1.050000 Total energy: -208.099582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.099582 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.332 local terms energy: -75.555375 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -17.244 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: 190 Temperature: 1.100000 Total energy: -180.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.346566 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.179 local terms energy: -64.396415 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -167.004660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.004660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.004660 (E_RNA) where: Base-Base interactions energy: -103.224 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.076 local terms energy: -63.705073 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -115.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.265463 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.232 local terms energy: -72.957907 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -112.635478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635478 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -27.354 Base-Backbone interact. energy: -0.181 local terms energy: -56.747643 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -0.432 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -84.058825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.058825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.058825 (E_RNA) where: Base-Base interactions energy: -26.992 where: short stacking energy: -18.585 Base-Backbone interact. energy: -0.667 local terms energy: -56.399660 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -84.776699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.776699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.776699 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -23.355 Base-Backbone interact. energy: 3.824 local terms energy: -52.934290 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -11.907 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -244.735259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.735259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.735259 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.664 local terms energy: -87.561647 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -239.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.446698 (E_RNA) where: Base-Base interactions energy: -158.239 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.859 local terms energy: -80.349118 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -229.864030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.864030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.864030 (E_RNA) where: Base-Base interactions energy: -152.773 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.150 local terms energy: -76.940935 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -11.872 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: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -194.921261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921261 (E_RNA) where: Base-Base interactions energy: -118.038 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.190 local terms energy: -76.693750 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.723 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -205.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.528973 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -53.777 Base-Backbone interact. energy: 0.803 local terms energy: -69.079967 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -191.215017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.215017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.215017 (E_RNA) where: Base-Base interactions energy: -118.976 where: short stacking energy: -51.662 Base-Backbone interact. energy: -0.726 local terms energy: -71.513102 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -85.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553171 (E_RNA) where: Base-Base interactions energy: -30.779 where: short stacking energy: -16.450 Base-Backbone interact. energy: 0.307 local terms energy: -55.080375 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: 6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -146.630941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.630941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.630941 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.205 local terms energy: -71.339733 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -11.038 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -93.694553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.694553 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.243 local terms energy: -56.628119 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -9.524 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -76.568288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.568288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.568288 (E_RNA) where: Base-Base interactions energy: -25.107 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.092 local terms energy: -51.369023 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 5.732 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -258.571705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.571705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.571705 (E_RNA) where: Base-Base interactions energy: -170.673 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.298 local terms energy: -87.600848 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.353 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -228.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.957646 (E_RNA) where: Base-Base interactions energy: -154.334 where: short stacking energy: -66.413 Base-Backbone interact. energy: 0.239 local terms energy: -74.862373 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -232.033904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.033904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.033904 (E_RNA) where: Base-Base interactions energy: -153.336 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.212 local terms energy: -78.485592 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -184.920244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.920244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.920244 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -53.603 Base-Backbone interact. energy: 1.132 local terms energy: -73.711621 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -206.464890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.464890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.464890 (E_RNA) where: Base-Base interactions energy: -129.840 where: short stacking energy: -51.089 Base-Backbone interact. energy: -0.624 local terms energy: -76.000544 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -9.834 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -173.000810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.000810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.000810 (E_RNA) where: Base-Base interactions energy: -106.633 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.072 local terms energy: -66.295302 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -8.608 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: 192 Temperature: 1.200000 Total energy: -145.087961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.087961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.087961 (E_RNA) where: Base-Base interactions energy: -81.873 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.126 local terms energy: -63.089730 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -7.055 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -95.039490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.039490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.039490 (E_RNA) where: Base-Base interactions energy: -32.295 where: short stacking energy: -23.241 Base-Backbone interact. energy: -0.317 local terms energy: -62.427103 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -84.855944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.855944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.855944 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.198 local terms energy: -56.796236 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -85.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.388511 (E_RNA) where: Base-Base interactions energy: -35.844 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.244 local terms energy: -49.300515 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: 0.645 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -253.476600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.476600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.476600 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -67.431 Base-Backbone interact. energy: -2.024 local terms energy: -83.614995 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -236.000330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.000330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.000330 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.035 local terms energy: -82.173553 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -7.656 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -223.837072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.837072 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.343 local terms energy: -72.083082 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -205.113961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.113961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.113961 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.593 local terms energy: -65.584900 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -176.505922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.505922 (E_RNA) where: Base-Base interactions energy: -108.806 where: short stacking energy: -52.596 Base-Backbone interact. energy: -1.674 local terms energy: -66.026465 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.677 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -159.825857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.825857 (E_RNA) where: Base-Base interactions energy: -85.176 where: short stacking energy: -52.591 Base-Backbone interact. energy: -0.065 local terms energy: -74.585298 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -107.859593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859593 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.206 local terms energy: -47.969651 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -101.084002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.084002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.084002 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -18.037 Base-Backbone interact. energy: 0.238 local terms energy: -55.589182 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: 3.226 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -81.786423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.786423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.786423 (E_RNA) where: Base-Base interactions energy: -23.382 where: short stacking energy: -20.326 Base-Backbone interact. energy: -0.317 local terms energy: -58.087643 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -86.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.538897 (E_RNA) where: Base-Base interactions energy: -27.884 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.338 local terms energy: -58.316131 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -233.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478321 (E_RNA) where: Base-Base interactions energy: -158.704 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.464 local terms energy: -74.310232 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -13.056 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -248.021250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021250 (E_RNA) where: Base-Base interactions energy: -175.920 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.341 local terms energy: -71.759816 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -218.198925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.198925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.198925 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.413 local terms energy: -85.689815 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.651 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -221.084758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084758 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -56.725 Base-Backbone interact. energy: -0.193 local terms energy: -80.320939 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.698 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: 194 Temperature: 1.100000 Total energy: -160.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.303106 (E_RNA) where: Base-Base interactions energy: -85.171 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.325 local terms energy: -74.807612 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -158.924944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.924944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924944 (E_RNA) where: Base-Base interactions energy: -91.812 where: short stacking energy: -48.144 Base-Backbone interact. energy: -0.105 local terms energy: -67.008060 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -99.107253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.107253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.107253 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -20.975 Base-Backbone interact. energy: 2.029 local terms energy: -52.242375 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -2.732 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -83.181650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.181650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.181650 (E_RNA) where: Base-Base interactions energy: -26.643 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.209 local terms energy: -56.329343 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -89.817131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.817131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817131 (E_RNA) where: Base-Base interactions energy: -35.959 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.108 local terms energy: -53.750456 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -84.810828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.810828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.810828 (E_RNA) where: Base-Base interactions energy: -32.830 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.752 local terms energy: -51.228426 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -3.177 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -235.016270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.016270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.016270 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.118 local terms energy: -81.389738 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -212.181197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.181197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.181197 (E_RNA) where: Base-Base interactions energy: -128.469 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.764 local terms energy: -82.948774 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -235.292167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.292167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.292167 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -53.663 Base-Backbone interact. energy: -0.146 local terms energy: -80.422644 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -224.320440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.320440 (E_RNA) where: Base-Base interactions energy: -155.329 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.105 local terms energy: -68.887056 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.652 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -180.919566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.919566 (E_RNA) where: Base-Base interactions energy: -110.766 where: short stacking energy: -51.832 Base-Backbone interact. energy: 0.184 local terms energy: -70.337555 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -153.167779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.167779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.167779 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.722 local terms energy: -63.832034 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -124.929282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.929282 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.986 local terms energy: -65.982430 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -91.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.965436 (E_RNA) where: Base-Base interactions energy: -26.907 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.050 local terms energy: -65.007930 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -87.043651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043651 (E_RNA) where: Base-Base interactions energy: -22.269 where: short stacking energy: -18.186 Base-Backbone interact. energy: -0.283 local terms energy: -64.492478 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -79.688565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.688565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.688565 (E_RNA) where: Base-Base interactions energy: -26.185 where: short stacking energy: -22.386 Base-Backbone interact. energy: -0.006 local terms energy: -53.497742 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -241.757007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757007 (E_RNA) where: Base-Base interactions energy: -157.897 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.150 local terms energy: -83.709672 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -9.369 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -230.999503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.999503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.999503 (E_RNA) where: Base-Base interactions energy: -152.000 where: short stacking energy: -60.507 Base-Backbone interact. energy: -0.511 local terms energy: -78.488691 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -236.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.617508 (E_RNA) where: Base-Base interactions energy: -163.534 where: short stacking energy: -61.768 Base-Backbone interact. energy: 1.533 local terms energy: -74.617411 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -218.571482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.571482 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.161 local terms energy: -68.683477 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -14.850 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -167.414399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.414399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.414399 (E_RNA) where: Base-Base interactions energy: -95.965 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.940 local terms energy: -70.508969 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -11.034 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -168.966840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.966840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.966840 (E_RNA) where: Base-Base interactions energy: -100.308 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.661 local terms energy: -67.998110 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -109.311986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.311986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.311986 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.119 local terms energy: -68.996127 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -91.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105487 (E_RNA) where: Base-Base interactions energy: -35.329 where: short stacking energy: -33.220 Base-Backbone interact. energy: 0.391 local terms energy: -56.167550 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -83.930180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.930180 (E_RNA) where: Base-Base interactions energy: -37.775 where: short stacking energy: -23.173 Base-Backbone interact. energy: -0.127 local terms energy: -46.027660 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -11.021 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -83.601688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.601688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.601688 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.035 local terms energy: -44.126376 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -1.836 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -235.618248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.618248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.618248 (E_RNA) where: Base-Base interactions energy: -147.543 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.593 local terms energy: -87.482473 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -233.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.577822 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.042 local terms energy: -74.830680 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -17.188 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -230.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.199943 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.140 local terms energy: -75.452066 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -225.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.210202 (E_RNA) where: Base-Base interactions energy: -146.917 where: short stacking energy: -59.059 Base-Backbone interact. energy: -1.789 local terms energy: -76.504810 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -172.948148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.948148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.948148 (E_RNA) where: Base-Base interactions energy: -93.753 where: short stacking energy: -38.032 Base-Backbone interact. energy: -1.266 local terms energy: -77.929102 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -170.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.941811 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.137 local terms energy: -60.611846 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -9.885 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -106.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.776474 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.032 local terms energy: -70.098264 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -86.563201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.563201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.563201 (E_RNA) where: Base-Base interactions energy: -29.388 where: short stacking energy: -21.538 Base-Backbone interact. energy: 0.270 local terms energy: -57.445365 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -5.554 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -96.307175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.307175 (E_RNA) where: Base-Base interactions energy: -29.425 where: short stacking energy: -28.987 Base-Backbone interact. energy: 1.140 local terms energy: -68.022495 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.323 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -88.422919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.422919 (E_RNA) where: Base-Base interactions energy: -31.275 where: short stacking energy: -19.312 Base-Backbone interact. energy: -0.549 local terms energy: -56.598715 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -247.754347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.754347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.754347 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.584 local terms energy: -86.853642 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.265 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -245.112167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.112167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.112167 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -66.829 Base-Backbone interact. energy: -1.036 local terms energy: -82.272092 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -20.552 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -217.579920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.579920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.579920 (E_RNA) where: Base-Base interactions energy: -141.698 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.237 local terms energy: -75.644753 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -203.264310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264310 (E_RNA) where: Base-Base interactions energy: -133.026 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.817 local terms energy: -69.421368 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -13.188 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -174.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.499827 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.098 local terms energy: -63.562712 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -165.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.324403 (E_RNA) where: Base-Base interactions energy: -94.138 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.142 local terms energy: -71.044342 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -95.430259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.430259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.430259 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -31.911 Base-Backbone interact. energy: -0.116 local terms energy: -57.600312 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -2.927 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -89.783678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783678 (E_RNA) where: Base-Base interactions energy: -35.683 where: short stacking energy: -35.683 Base-Backbone interact. energy: 0.508 local terms energy: -54.609222 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -85.485862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.485862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.485862 (E_RNA) where: Base-Base interactions energy: -26.926 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.335 local terms energy: -58.225477 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -96.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458150 (E_RNA) where: Base-Base interactions energy: -45.832 where: short stacking energy: -32.491 Base-Backbone interact. energy: -0.356 local terms energy: -50.269676 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -5.162 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -232.802833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802833 (E_RNA) where: Base-Base interactions energy: -157.855 where: short stacking energy: -62.749 Base-Backbone interact. energy: 2.352 local terms energy: -77.300339 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -13.188 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -250.684885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684885 (E_RNA) where: Base-Base interactions energy: -161.852 where: short stacking energy: -62.301 Base-Backbone interact. energy: -0.115 local terms energy: -88.717989 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -242.543225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.543225 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.151 local terms energy: -81.446218 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -21.456 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -183.291949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.291949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.291949 (E_RNA) where: Base-Base interactions energy: -102.915 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.056 local terms energy: -80.321091 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.885 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -206.416008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.416008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.416008 (E_RNA) where: Base-Base interactions energy: -130.359 where: short stacking energy: -53.977 Base-Backbone interact. energy: -0.426 local terms energy: -75.631275 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -19.538 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -161.930807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.930807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.930807 (E_RNA) where: Base-Base interactions energy: -99.717 where: short stacking energy: -43.895 Base-Backbone interact. energy: 0.277 local terms energy: -62.490887 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -130.121285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.121285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.121285 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.412 local terms energy: -63.286487 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -86.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.838302 (E_RNA) where: Base-Base interactions energy: -27.242 where: short stacking energy: -23.893 Base-Backbone interact. energy: -0.131 local terms energy: -59.465970 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -1.630 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -89.708340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.708340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.708340 (E_RNA) where: Base-Base interactions energy: -33.887 where: short stacking energy: -25.832 Base-Backbone interact. energy: -1.019 local terms energy: -54.802022 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -85.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.652095 (E_RNA) where: Base-Base interactions energy: -27.702 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.209 local terms energy: -57.740771 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -244.521793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521793 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.562 local terms energy: -85.392121 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -15.480 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -228.648941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648941 (E_RNA) where: Base-Base interactions energy: -150.276 where: short stacking energy: -64.211 Base-Backbone interact. energy: 1.578 local terms energy: -79.951259 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -8.344 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -236.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.381562 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.297 local terms energy: -79.074910 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -192.719433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.719433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.719433 (E_RNA) where: Base-Base interactions energy: -109.436 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.067 local terms energy: -83.216815 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.932 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -176.569215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.569215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.569215 (E_RNA) where: Base-Base interactions energy: -105.024 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.031 local terms energy: -71.514157 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -163.895928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895928 (E_RNA) where: Base-Base interactions energy: -98.796 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.480 local terms energy: -64.620107 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -109.402811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.402811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.402811 (E_RNA) where: Base-Base interactions energy: -52.738 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.055 local terms energy: -56.609256 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -84.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.273355 (E_RNA) where: Base-Base interactions energy: -27.888 where: short stacking energy: -22.020 Base-Backbone interact. energy: -0.569 local terms energy: -55.816707 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -92.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.740405 (E_RNA) where: Base-Base interactions energy: -31.274 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.129 local terms energy: -61.336779 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -82.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.709910 (E_RNA) where: Base-Base interactions energy: -28.314 where: short stacking energy: -24.753 Base-Backbone interact. energy: 0.321 local terms energy: -54.716388 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -8.397 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -242.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.337591 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -72.948 Base-Backbone interact. energy: -1.185 local terms energy: -82.044028 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -250.564081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564081 (E_RNA) where: Base-Base interactions energy: -171.234 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.132 local terms energy: -79.197539 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -233.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665474 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.134 local terms energy: -74.645361 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.252 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -184.081854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.081854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.081854 (E_RNA) where: Base-Base interactions energy: -101.841 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.838 local terms energy: -81.403721 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -17.048 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -187.395710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.395710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.395710 (E_RNA) where: Base-Base interactions energy: -109.968 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.077 local terms energy: -77.350789 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -11.341 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -167.916947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.916947 (E_RNA) where: Base-Base interactions energy: -92.427 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.372 local terms energy: -75.118061 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -6.207 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -92.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.996777 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -19.985 Base-Backbone interact. energy: -0.148 local terms energy: -53.990617 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: 5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -110.538373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.538373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.538373 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.313 local terms energy: -63.411783 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -83.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568310 (E_RNA) where: Base-Base interactions energy: -18.994 where: short stacking energy: -20.153 Base-Backbone interact. energy: -1.221 local terms energy: -63.353355 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -1.590 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -86.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.506942 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.026 local terms energy: -49.928914 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -7.923 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -256.812510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.812510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.812510 (E_RNA) where: Base-Base interactions energy: -173.278 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.130 local terms energy: -83.404985 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -20.469 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -251.743235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.743235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.743235 (E_RNA) where: Base-Base interactions energy: -167.769 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.162 local terms energy: -83.811952 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -190.391797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.391797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.391797 (E_RNA) where: Base-Base interactions energy: -111.675 where: short stacking energy: -46.096 Base-Backbone interact. energy: -1.094 local terms energy: -77.622309 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.405 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -223.989544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.989544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.989544 (E_RNA) where: Base-Base interactions energy: -135.748 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.109 local terms energy: -88.132313 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -178.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.572004 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.018 local terms energy: -78.517454 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.795 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -162.853312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.853312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.853312 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -49.962 Base-Backbone interact. energy: -0.266 local terms energy: -64.519094 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.049 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -103.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.530461 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -25.536 Base-Backbone interact. energy: -0.051 local terms energy: -62.333696 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -2.285 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -118.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.535213 (E_RNA) where: Base-Base interactions energy: -50.700 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.157 local terms energy: -67.678431 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -92.362487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.362487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362487 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.061 local terms energy: -59.289306 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -94.404307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404307 (E_RNA) where: Base-Base interactions energy: -45.739 where: short stacking energy: -14.780 Base-Backbone interact. energy: -0.113 local terms energy: -48.553037 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: 5.656 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -272.190883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.190883 (E_RNA) where: Base-Base interactions energy: -181.748 where: short stacking energy: -67.778 Base-Backbone interact. energy: 0.643 local terms energy: -91.085397 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.555 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -263.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.624710 (E_RNA) where: Base-Base interactions energy: -177.942 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.360 local terms energy: -85.323095 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -21.583 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -192.842273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842273 (E_RNA) where: Base-Base interactions energy: -115.068 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.487 local terms energy: -77.286541 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -177.736854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.736854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.736854 (E_RNA) where: Base-Base interactions energy: -105.937 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.033 local terms energy: -71.766612 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -214.756439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756439 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.490 local terms energy: -65.295066 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -178.691312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.691312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.691312 (E_RNA) where: Base-Base interactions energy: -95.142 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.015 local terms energy: -83.534570 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -21.158 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -116.873634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.873634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.873634 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.410 local terms energy: -53.386878 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -97.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.943271 (E_RNA) where: Base-Base interactions energy: -27.783 where: short stacking energy: -27.258 Base-Backbone interact. energy: -1.056 local terms energy: -69.104311 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -87.560877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.560877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.560877 (E_RNA) where: Base-Base interactions energy: -29.847 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.159 local terms energy: -57.554091 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -5.912 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -99.107365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.107365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.107365 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.100 local terms energy: -42.999431 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -6.841 flat angles P-C4'-P energy: -0.012 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -263.564863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.564863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.564863 (E_RNA) where: Base-Base interactions energy: -183.973 where: short stacking energy: -74.255 Base-Backbone interact. energy: 0.189 local terms energy: -79.780594 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -21.793 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -256.427223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.427223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.427223 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -62.299 Base-Backbone interact. energy: -1.241 local terms energy: -89.954970 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.624 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -213.756801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.756801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.756801 (E_RNA) where: Base-Base interactions energy: -143.285 where: short stacking energy: -71.946 Base-Backbone interact. energy: 2.309 local terms energy: -72.780924 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -175.576000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.576000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.576000 (E_RNA) where: Base-Base interactions energy: -100.788 where: short stacking energy: -44.958 Base-Backbone interact. energy: -0.468 local terms energy: -74.319680 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -205.662353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.662353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.662353 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.148 local terms energy: -74.228631 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -13.374 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -172.962744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962744 (E_RNA) where: Base-Base interactions energy: -103.155 where: short stacking energy: -47.524 Base-Backbone interact. energy: 0.348 local terms energy: -70.156289 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -95.580061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.580061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.580061 (E_RNA) where: Base-Base interactions energy: -27.526 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.009 local terms energy: -68.045154 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -94.296046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.296046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296046 (E_RNA) where: Base-Base interactions energy: -26.998 where: short stacking energy: -22.144 Base-Backbone interact. energy: -0.938 local terms energy: -66.359773 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -86.304014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.304014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.304014 (E_RNA) where: Base-Base interactions energy: -29.282 where: short stacking energy: -25.458 Base-Backbone interact. energy: -0.462 local terms energy: -56.560135 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -85.597839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.597839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.597839 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -19.079 Base-Backbone interact. energy: 1.145 local terms energy: -53.735316 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -14.499 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -262.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241890 (E_RNA) where: Base-Base interactions energy: -177.842 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.139 local terms energy: -84.261179 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -219.072976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072976 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.358 local terms energy: -78.858925 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -239.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.467068 (E_RNA) where: Base-Base interactions energy: -158.855 where: short stacking energy: -61.824 Base-Backbone interact. energy: -1.425 local terms energy: -79.187122 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -221.692747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.692747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.692747 (E_RNA) where: Base-Base interactions energy: -142.082 where: short stacking energy: -62.798 Base-Backbone interact. energy: 0.389 local terms energy: -79.999881 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -7.563 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -158.054446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.054446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.054446 (E_RNA) where: Base-Base interactions energy: -80.948 where: short stacking energy: -34.138 Base-Backbone interact. energy: -0.176 local terms energy: -76.931133 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -179.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.966265 (E_RNA) where: Base-Base interactions energy: -110.664 where: short stacking energy: -55.201 Base-Backbone interact. energy: 0.148 local terms energy: -69.449974 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -102.740209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.740209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.740209 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.322 local terms energy: -57.105272 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -94.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843401 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -37.350 Base-Backbone interact. energy: 0.134 local terms energy: -55.229023 where: bonds (distance) C4'-P energy: -7.395 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.170 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -103.000604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.000604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.000604 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.007 local terms energy: -57.560458 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -77.100799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.100799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.100799 (E_RNA) where: Base-Base interactions energy: -35.508 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.440 local terms energy: -41.152579 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -247.534049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.534049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.534049 (E_RNA) where: Base-Base interactions energy: -168.972 where: short stacking energy: -62.471 Base-Backbone interact. energy: 0.084 local terms energy: -78.646174 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -12.593 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -212.764265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.764265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.764265 (E_RNA) where: Base-Base interactions energy: -131.850 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.112 local terms energy: -80.802317 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -218.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.932653 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -57.899 Base-Backbone interact. energy: -1.150 local terms energy: -82.036539 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -224.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.966922 (E_RNA) where: Base-Base interactions energy: -152.407 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.062 local terms energy: -72.497776 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -196.453456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.453456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453456 (E_RNA) where: Base-Base interactions energy: -120.615 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.050 local terms energy: -75.788519 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.738 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -174.876254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876254 (E_RNA) where: Base-Base interactions energy: -102.566 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.806 local terms energy: -71.503657 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.726 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -100.276932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.276932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276932 (E_RNA) where: Base-Base interactions energy: -31.606 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.116 local terms energy: -68.554994 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -94.970669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970669 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.199 local terms energy: -54.351579 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -5.822 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -92.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.421543 (E_RNA) where: Base-Base interactions energy: -34.021 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.397 local terms energy: -58.003223 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -11.535 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -75.392978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.392978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.392978 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -13.045 Base-Backbone interact. energy: -0.232 local terms energy: -43.811518 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -0.842 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -256.046805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.046805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.046805 (E_RNA) where: Base-Base interactions energy: -174.959 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.471 local terms energy: -80.616019 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -223.620102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.620102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.620102 (E_RNA) where: Base-Base interactions energy: -142.879 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.019 local terms energy: -80.722530 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -209.285792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.285792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.285792 (E_RNA) where: Base-Base interactions energy: -125.758 where: short stacking energy: -56.632 Base-Backbone interact. energy: 0.293 local terms energy: -83.820984 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.890 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -219.985047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.985047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.985047 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.290 local terms energy: -68.746219 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -160.189744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.189744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.189744 (E_RNA) where: Base-Base interactions energy: -93.997 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.123 local terms energy: -66.069954 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -108.842875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.842875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.842875 (E_RNA) where: Base-Base interactions energy: -41.552 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.185 local terms energy: -67.106368 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -151.999909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.999909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.999909 (E_RNA) where: Base-Base interactions energy: -89.511 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.078 local terms energy: -62.411212 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -14.657 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -90.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.276715 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -18.337 Base-Backbone interact. energy: -0.162 local terms energy: -64.474180 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -79.163406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.163406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.163406 (E_RNA) where: Base-Base interactions energy: -24.135 where: short stacking energy: -24.135 Base-Backbone interact. energy: -0.151 local terms energy: -54.877448 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -5.120 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -90.989144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.989144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.989144 (E_RNA) where: Base-Base interactions energy: -36.472 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.482 local terms energy: -54.034411 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -258.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185362 (E_RNA) where: Base-Base interactions energy: -169.049 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.977 local terms energy: -88.159012 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -22.016 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -220.785468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.785468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.785468 (E_RNA) where: Base-Base interactions energy: -144.852 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.308 local terms energy: -75.624701 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -226.203878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.203878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.203878 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -54.460 Base-Backbone interact. energy: -1.434 local terms energy: -77.713710 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -12.571 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -183.793198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.793198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.793198 (E_RNA) where: Base-Base interactions energy: -101.519 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.809 local terms energy: -81.464849 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -179.218223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.218223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.218223 (E_RNA) where: Base-Base interactions energy: -114.799 where: short stacking energy: -55.018 Base-Backbone interact. energy: 0.498 local terms energy: -64.917375 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -15.059 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: 208 Temperature: 1.150000 Total energy: -116.097213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.097213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.097213 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.532 local terms energy: -73.151487 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -157.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.419192 (E_RNA) where: Base-Base interactions energy: -87.055 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.515 local terms energy: -69.848443 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -10.701 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -86.310590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.310590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.310590 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.093 local terms energy: -48.829999 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -81.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.188488 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -34.493 Base-Backbone interact. energy: 1.007 local terms energy: -45.614938 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -80.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.959879 (E_RNA) where: Base-Base interactions energy: -19.174 where: short stacking energy: -19.174 Base-Backbone interact. energy: -0.306 local terms energy: -61.480047 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -12.886 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -256.273278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.273278 (E_RNA) where: Base-Base interactions energy: -176.289 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.012 local terms energy: -79.971758 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.201 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -227.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.314842 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.385 local terms energy: -72.788824 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -15.103 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -216.687236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687236 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -61.241 Base-Backbone interact. energy: 1.132 local terms energy: -70.667152 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -12.177 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -183.134301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.134301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.134301 (E_RNA) where: Base-Base interactions energy: -111.926 where: short stacking energy: -56.732 Base-Backbone interact. energy: 0.952 local terms energy: -72.161025 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.182 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -172.761885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.761885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.761885 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -47.397 Base-Backbone interact. energy: 0.628 local terms energy: -66.256488 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -168.417564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.417564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.417564 (E_RNA) where: Base-Base interactions energy: -91.988 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.150 local terms energy: -76.279349 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -105.994410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.994410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.994410 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.166 local terms energy: -69.511955 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -119.461416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.461416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.461416 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.135 local terms energy: -55.269541 where: bonds (distance) C4'-P energy: -5.721 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -11.372 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -102.166847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.166847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.166847 (E_RNA) where: Base-Base interactions energy: -37.605 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.215 local terms energy: -64.346435 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.461 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -83.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.279212 (E_RNA) where: Base-Base interactions energy: -32.771 where: short stacking energy: -19.654 Base-Backbone interact. energy: -0.183 local terms energy: -50.325504 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -262.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841018 (E_RNA) where: Base-Base interactions energy: -170.800 where: short stacking energy: -72.079 Base-Backbone interact. energy: 0.007 local terms energy: -92.047702 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -25.174 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -233.382153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.382153 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.261 local terms energy: -84.047360 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -219.729702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.729702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729702 (E_RNA) where: Base-Base interactions energy: -147.998 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.263 local terms energy: -71.469167 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.534 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: 210 Temperature: 1.050000 Total energy: -191.079356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.079356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.079356 (E_RNA) where: Base-Base interactions energy: -119.892 where: short stacking energy: -56.234 Base-Backbone interact. energy: 0.356 local terms energy: -71.543611 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -164.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.838951 (E_RNA) where: Base-Base interactions energy: -87.555 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.102 local terms energy: -77.182251 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -163.566374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.566374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.566374 (E_RNA) where: Base-Base interactions energy: -88.819 where: short stacking energy: -46.176 Base-Backbone interact. energy: 0.196 local terms energy: -74.943248 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -100.403381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.403381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.403381 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.064 local terms energy: -64.493641 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -93.040040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.040040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.040040 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -24.635 Base-Backbone interact. energy: -0.383 local terms energy: -59.064327 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -97.626738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.626738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.626738 (E_RNA) where: Base-Base interactions energy: -46.958 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.221 local terms energy: -50.448176 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -79.467317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.467317 (E_RNA) where: Base-Base interactions energy: -41.802 where: short stacking energy: -14.750 Base-Backbone interact. energy: -0.344 local terms energy: -37.321201 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -3.270 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -261.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001932 (E_RNA) where: Base-Base interactions energy: -173.722 where: short stacking energy: -71.929 Base-Backbone interact. energy: -0.369 local terms energy: -86.910996 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.279 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -230.133140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.133140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.133140 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.646 local terms energy: -80.368784 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -219.464777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.464777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464777 (E_RNA) where: Base-Base interactions energy: -138.494 where: short stacking energy: -58.220 Base-Backbone interact. energy: -1.049 local terms energy: -79.922246 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.105 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -168.376367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.376367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.376367 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.057 local terms energy: -71.274114 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -181.084956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.084956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.084956 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.134 local terms energy: -74.098744 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -163.258265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.258265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.258265 (E_RNA) where: Base-Base interactions energy: -89.360 where: short stacking energy: -44.377 Base-Backbone interact. energy: 0.613 local terms energy: -74.511237 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -11.521 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -109.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638871 (E_RNA) where: Base-Base interactions energy: -51.703 where: short stacking energy: -22.075 Base-Backbone interact. energy: 0.059 local terms energy: -57.994591 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -100.894308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.894308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.894308 (E_RNA) where: Base-Base interactions energy: -34.564 where: short stacking energy: -23.895 Base-Backbone interact. energy: -0.012 local terms energy: -66.319109 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -7.320 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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -95.301300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.301300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.301300 (E_RNA) where: Base-Base interactions energy: -40.066 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.113 local terms energy: -55.121819 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -89.531089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.531089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.531089 (E_RNA) where: Base-Base interactions energy: -28.579 where: short stacking energy: -19.662 Base-Backbone interact. energy: -0.019 local terms energy: -60.933182 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -255.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504077 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.197 local terms energy: -83.922545 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -240.392704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.392704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.392704 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.126 local terms energy: -87.569954 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -227.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.150600 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -45.919 Base-Backbone interact. energy: -0.005 local terms energy: -81.182926 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -176.165265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.165265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.165265 (E_RNA) where: Base-Base interactions energy: -105.807 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.887 local terms energy: -69.470642 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -172.798495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.798495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.798495 (E_RNA) where: Base-Base interactions energy: -99.061 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.299 local terms energy: -73.438445 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.034 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -154.135137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.135137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.135137 (E_RNA) where: Base-Base interactions energy: -86.975 where: short stacking energy: -41.747 Base-Backbone interact. energy: -1.524 local terms energy: -65.635863 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -98.544839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.544839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544839 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.590 local terms energy: -61.114614 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -86.768708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.768708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768708 (E_RNA) where: Base-Base interactions energy: -23.793 where: short stacking energy: -23.413 Base-Backbone interact. energy: -0.048 local terms energy: -62.927886 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -111.266651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.266651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.266651 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.124 local terms energy: -62.288031 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -80.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.809638 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -14.163 Base-Backbone interact. energy: -0.040 local terms energy: -43.982962 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -252.136824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.136824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.136824 (E_RNA) where: Base-Base interactions energy: -159.815 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.182 local terms energy: -92.140101 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -241.118059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.118059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.118059 (E_RNA) where: Base-Base interactions energy: -164.232 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.100 local terms energy: -76.785549 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -221.649615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.649615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649615 (E_RNA) where: Base-Base interactions energy: -143.755 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.235 local terms energy: -77.659919 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -183.863639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.863639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.863639 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.337 local terms energy: -59.976002 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -188.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.437073 (E_RNA) where: Base-Base interactions energy: -119.159 where: short stacking energy: -49.910 Base-Backbone interact. energy: -1.288 local terms energy: -67.989782 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -14.076 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -156.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.280059 (E_RNA) where: Base-Base interactions energy: -92.092 where: short stacking energy: -44.449 Base-Backbone interact. energy: -0.244 local terms energy: -63.943799 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -112.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244647 (E_RNA) where: Base-Base interactions energy: -54.233 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.293 local terms energy: -57.718160 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -91.166749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.166749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.166749 (E_RNA) where: Base-Base interactions energy: -42.780 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.091 local terms energy: -48.296455 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -8.640 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -91.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881402 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.237 local terms energy: -58.522983 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -89.170215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.170215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.170215 (E_RNA) where: Base-Base interactions energy: -32.897 where: short stacking energy: -33.980 Base-Backbone interact. energy: -1.256 local terms energy: -55.017037 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -4.969 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -252.556408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.556408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.556408 (E_RNA) where: Base-Base interactions energy: -169.015 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.194 local terms energy: -83.347772 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -225.676981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.676981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.676981 (E_RNA) where: Base-Base interactions energy: -156.345 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.078 local terms energy: -69.254318 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -226.632854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.632854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.632854 (E_RNA) where: Base-Base interactions energy: -154.890 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.340 local terms energy: -71.402997 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -179.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.535638 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.004 local terms energy: -68.559672 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -183.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340529 (E_RNA) where: Base-Base interactions energy: -108.624 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.126 local terms energy: -74.590798 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -160.292736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.292736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.292736 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -48.627 Base-Backbone interact. energy: 0.239 local terms energy: -71.760293 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -12.586 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -98.963933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.963933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.963933 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -35.546 Base-Backbone interact. energy: -0.075 local terms energy: -60.869030 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -9.851 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -87.095376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.095376 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.452 local terms energy: -58.800196 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -12.851 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -83.869714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869714 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -22.991 Base-Backbone interact. energy: 0.065 local terms energy: -53.307083 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: 0.833 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -91.039327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.039327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.039327 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -25.950 Base-Backbone interact. energy: -0.289 local terms energy: -45.310749 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -2.856 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -245.347321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.347321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.347321 (E_RNA) where: Base-Base interactions energy: -158.289 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.033 local terms energy: -87.025119 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -225.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.313993 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -54.139 Base-Backbone interact. energy: -1.211 local terms energy: -75.728638 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -12.115 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -220.284137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.284137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.284137 (E_RNA) where: Base-Base interactions energy: -137.289 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.283 local terms energy: -82.711792 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -14.511 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -179.954545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.954545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.954545 (E_RNA) where: Base-Base interactions energy: -103.842 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.085 local terms energy: -76.027037 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -14.681 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -201.631460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.631460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.631460 (E_RNA) where: Base-Base interactions energy: -132.149 where: short stacking energy: -52.354 Base-Backbone interact. energy: -0.310 local terms energy: -69.172491 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -163.464474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.464474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.464474 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.221 local terms energy: -66.795995 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -7.805 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -106.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.227992 (E_RNA) where: Base-Base interactions energy: -36.878 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.627 local terms energy: -68.723104 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -93.918873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.918873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918873 (E_RNA) where: Base-Base interactions energy: -48.635 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.111 local terms energy: -45.173153 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -2.260 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -88.370107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.370107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.370107 (E_RNA) where: Base-Base interactions energy: -23.400 where: short stacking energy: -21.329 Base-Backbone interact. energy: -1.140 local terms energy: -63.829998 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -88.586052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586052 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.442 local terms energy: -54.932939 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -260.498733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.498733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.498733 (E_RNA) where: Base-Base interactions energy: -176.238 where: short stacking energy: -65.929 Base-Backbone interact. energy: -1.846 local terms energy: -82.414335 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.971 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -219.968130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.968130 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -56.638 Base-Backbone interact. energy: 0.186 local terms energy: -77.538495 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -223.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.652935 (E_RNA) where: Base-Base interactions energy: -141.581 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.042 local terms energy: -82.029496 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -21.034 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -184.748066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.748066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.748066 (E_RNA) where: Base-Base interactions energy: -111.541 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.011 local terms energy: -73.196069 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -218.754724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.754724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.754724 (E_RNA) where: Base-Base interactions energy: -139.230 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.487 local terms energy: -79.037699 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.504 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -164.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.147839 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -44.758 Base-Backbone interact. energy: -1.190 local terms energy: -76.408129 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -13.675 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -117.540061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.540061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.540061 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.310 local terms energy: -69.046090 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -103.522656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.522656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.522656 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.304 local terms energy: -69.223802 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -9.845 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -85.330150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.330150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.330150 (E_RNA) where: Base-Base interactions energy: -28.295 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.246 local terms energy: -56.788884 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -1.027 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -84.848163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.848163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.848163 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -20.045 Base-Backbone interact. energy: -0.521 local terms energy: -49.615427 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: 5.362 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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -252.246460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.246460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.246460 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -64.353 Base-Backbone interact. energy: -1.518 local terms energy: -86.338462 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -11.710 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -237.866960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866960 (E_RNA) where: Base-Base interactions energy: -150.367 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.172 local terms energy: -87.327688 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -14.382 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -231.232593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.232593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.232593 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -59.631 Base-Backbone interact. energy: -0.663 local terms energy: -73.729995 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -232.920863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920863 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.062 local terms energy: -79.996095 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -181.646589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.646589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.646589 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -51.558 Base-Backbone interact. energy: -0.192 local terms energy: -70.414934 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -159.871839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.871839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.871839 (E_RNA) where: Base-Base interactions energy: -93.143 where: short stacking energy: -46.114 Base-Backbone interact. energy: -0.094 local terms energy: -66.634921 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -7.209 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -112.044137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044137 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.958 local terms energy: -60.635584 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -89.956244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.956244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.956244 (E_RNA) where: Base-Base interactions energy: -23.992 where: short stacking energy: -23.921 Base-Backbone interact. energy: -0.088 local terms energy: -65.876881 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.741 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -91.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.725873 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -22.648 Base-Backbone interact. energy: 0.452 local terms energy: -52.708135 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -87.609793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.609793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.609793 (E_RNA) where: Base-Base interactions energy: -31.108 where: short stacking energy: -24.802 Base-Backbone interact. energy: -0.642 local terms energy: -55.860306 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -253.444973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.444973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.444973 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.088 local terms energy: -84.026942 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -18.202 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -242.169299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.169299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.169299 (E_RNA) where: Base-Base interactions energy: -160.462 where: short stacking energy: -66.718 Base-Backbone interact. energy: -1.064 local terms energy: -80.642861 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -8.814 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -238.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.316996 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.221 local terms energy: -85.913814 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -219.824958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.824958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824958 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.097 local terms energy: -81.131101 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -175.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.652852 (E_RNA) where: Base-Base interactions energy: -102.574 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.401 local terms energy: -72.677308 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -144.378963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.378963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378963 (E_RNA) where: Base-Base interactions energy: -80.433 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.417 local terms energy: -63.528952 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -95.711493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.711493 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -32.294 Base-Backbone interact. energy: 0.412 local terms energy: -51.556384 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -98.714732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.714732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.714732 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -22.979 Base-Backbone interact. energy: -0.241 local terms energy: -51.061544 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -83.482254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.482254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.482254 (E_RNA) where: Base-Base interactions energy: -32.645 where: short stacking energy: -17.672 Base-Backbone interact. energy: -0.562 local terms energy: -50.274947 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: 5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -83.074211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.074211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.074211 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -18.232 Base-Backbone interact. energy: -0.342 local terms energy: -51.262611 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.828 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -264.132348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.132348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.132348 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.863 local terms energy: -89.339752 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.374 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -232.695817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.695817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695817 (E_RNA) where: Base-Base interactions energy: -156.426 where: short stacking energy: -64.829 Base-Backbone interact. energy: -1.508 local terms energy: -74.761578 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -17.051 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -227.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058644 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.067 local terms energy: -81.705776 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -221.502165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.502165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.502165 (E_RNA) where: Base-Base interactions energy: -139.499 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.211 local terms energy: -81.791885 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -168.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.375479 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.109 local terms energy: -67.046904 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -158.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.594939 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.459 local terms energy: -74.168397 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -95.355533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.355533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355533 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -25.026 Base-Backbone interact. energy: 1.386 local terms energy: -66.538918 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -0.782 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -104.060740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.060740 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -25.318 Base-Backbone interact. energy: -1.026 local terms energy: -67.268869 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -81.626729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.626729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.626729 (E_RNA) where: Base-Base interactions energy: -29.258 where: short stacking energy: -29.258 Base-Backbone interact. energy: 0.765 local terms energy: -53.133456 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -3.481 tors. eta vs tors. theta energy: -4.986 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -83.954773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.954773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.954773 (E_RNA) where: Base-Base interactions energy: -25.455 where: short stacking energy: -14.107 Base-Backbone interact. energy: -0.076 local terms energy: -58.423540 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -262.256653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256653 (E_RNA) where: Base-Base interactions energy: -178.000 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.097 local terms energy: -84.159921 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -19.039 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -230.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747753 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -55.552 Base-Backbone interact. energy: -1.326 local terms energy: -88.807099 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -9.978 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: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -221.504000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.504000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.504000 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -62.243 Base-Backbone interact. energy: -0.545 local terms energy: -76.733305 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -220.189153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.189153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.189153 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.890 local terms energy: -77.102220 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -172.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.792422 (E_RNA) where: Base-Base interactions energy: -102.655 where: short stacking energy: -59.368 Base-Backbone interact. energy: -0.007 local terms energy: -70.130336 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -13.460 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -169.256234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.256234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.256234 (E_RNA) where: Base-Base interactions energy: -99.997 where: short stacking energy: -52.270 Base-Backbone interact. energy: -0.059 local terms energy: -69.199556 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -13.761 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -106.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.793933 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -35.692 Base-Backbone interact. energy: -1.258 local terms energy: -67.100565 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.941 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -105.873215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873215 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.717 local terms energy: -70.662906 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -9.013 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -105.869044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.869044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.869044 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.611 local terms energy: -56.239196 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -99.637665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.637665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.637665 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -35.521 Base-Backbone interact. energy: -0.150 local terms energy: -51.645046 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -251.761176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.761176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.761176 (E_RNA) where: Base-Base interactions energy: -166.953 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.553 local terms energy: -84.254774 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -21.853 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: 221 Temperature: 0.950000 Total energy: -216.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.462573 (E_RNA) where: Base-Base interactions energy: -143.341 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.131 local terms energy: -72.990280 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -10.157 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -223.226807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.226807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.226807 (E_RNA) where: Base-Base interactions energy: -142.324 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.281 local terms energy: -80.621696 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -16.823 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -171.262148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.262148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.262148 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.675 local terms energy: -74.899508 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -215.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772762 (E_RNA) where: Base-Base interactions energy: -141.134 where: short stacking energy: -51.236 Base-Backbone interact. energy: 0.133 local terms energy: -74.771358 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -158.171961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.171961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171961 (E_RNA) where: Base-Base interactions energy: -91.437 where: short stacking energy: -43.394 Base-Backbone interact. energy: 0.815 local terms energy: -67.550004 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.415 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -97.309543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.309543 (E_RNA) where: Base-Base interactions energy: -32.699 where: short stacking energy: -32.699 Base-Backbone interact. energy: -0.036 local terms energy: -64.574227 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -91.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509919 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -24.557 Base-Backbone interact. energy: -0.258 local terms energy: -51.141612 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -95.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480716 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -29.322 Base-Backbone interact. energy: -0.194 local terms energy: -56.802339 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -84.056298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.056298 (E_RNA) where: Base-Base interactions energy: -37.406 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.737 local terms energy: -45.913225 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -255.422950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.422950 (E_RNA) where: Base-Base interactions energy: -171.498 where: short stacking energy: -66.928 Base-Backbone interact. energy: 1.497 local terms energy: -85.421667 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -227.854352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.854352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.854352 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.217 local terms energy: -81.318783 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -14.042 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -223.577525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.577525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.577525 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.148 local terms energy: -75.405364 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -215.622464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.622464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.622464 (E_RNA) where: Base-Base interactions energy: -150.018 where: short stacking energy: -63.082 Base-Backbone interact. energy: -1.393 local terms energy: -64.211796 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -2.784 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -220.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030273 (E_RNA) where: Base-Base interactions energy: -143.552 where: short stacking energy: -59.678 Base-Backbone interact. energy: 0.113 local terms energy: -76.591466 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -163.585411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.585411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.585411 (E_RNA) where: Base-Base interactions energy: -93.998 where: short stacking energy: -39.836 Base-Backbone interact. energy: 0.653 local terms energy: -70.240026 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -100.427337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.427337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.427337 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.132 local terms energy: -63.395370 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -86.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.691798 (E_RNA) where: Base-Base interactions energy: -33.009 where: short stacking energy: -27.333 Base-Backbone interact. energy: -1.144 local terms energy: -52.539076 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -6.059 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -85.590869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.590869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.590869 (E_RNA) where: Base-Base interactions energy: -46.315 where: short stacking energy: -30.406 Base-Backbone interact. energy: 1.920 local terms energy: -41.195988 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -2.106 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -83.913297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.913297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.913297 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -21.583 Base-Backbone interact. energy: 0.273 local terms energy: -43.002657 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -256.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702007 (E_RNA) where: Base-Base interactions energy: -171.170 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.907 local terms energy: -84.625183 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -237.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.789030 (E_RNA) where: Base-Base interactions energy: -146.100 where: short stacking energy: -62.324 Base-Backbone interact. energy: -1.084 local terms energy: -90.604187 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.950 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -226.565114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.565114 (E_RNA) where: Base-Base interactions energy: -146.452 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.099 local terms energy: -80.014229 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -213.103123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.103123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.103123 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -52.872 Base-Backbone interact. energy: -1.114 local terms energy: -68.363906 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -214.331110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331110 (E_RNA) where: Base-Base interactions energy: -140.228 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.112 local terms energy: -73.991524 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -4.408 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -172.609821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.609821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.609821 (E_RNA) where: Base-Base interactions energy: -100.154 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.153 local terms energy: -72.302328 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.050 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -116.636652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636652 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -35.184 Base-Backbone interact. energy: -0.980 local terms energy: -51.229545 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -85.696459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.696459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696459 (E_RNA) where: Base-Base interactions energy: -26.104 where: short stacking energy: -24.303 Base-Backbone interact. energy: -0.134 local terms energy: -59.458181 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -85.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.940689 (E_RNA) where: Base-Base interactions energy: -30.765 where: short stacking energy: -28.755 Base-Backbone interact. energy: -0.212 local terms energy: -54.963144 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -10.439 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -82.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.400981 (E_RNA) where: Base-Base interactions energy: -21.267 where: short stacking energy: -21.341 Base-Backbone interact. energy: -0.387 local terms energy: -60.746923 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -240.387306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.387306 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -61.530 Base-Backbone interact. energy: -0.082 local terms energy: -83.002444 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -248.288255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.288255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.288255 (E_RNA) where: Base-Base interactions energy: -161.385 where: short stacking energy: -73.051 Base-Backbone interact. energy: -1.056 local terms energy: -85.847552 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -235.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392761 (E_RNA) where: Base-Base interactions energy: -162.770 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.381 local terms energy: -72.242461 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -226.703617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.703617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703617 (E_RNA) where: Base-Base interactions energy: -144.518 where: short stacking energy: -60.702 Base-Backbone interact. energy: 0.239 local terms energy: -82.424221 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -218.096535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.096535 (E_RNA) where: Base-Base interactions energy: -133.298 where: short stacking energy: -55.773 Base-Backbone interact. energy: -2.048 local terms energy: -82.750750 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -168.037132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.037132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.037132 (E_RNA) where: Base-Base interactions energy: -100.572 where: short stacking energy: -37.431 Base-Backbone interact. energy: 0.141 local terms energy: -67.606004 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -100.947123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.947123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.947123 (E_RNA) where: Base-Base interactions energy: -58.748 where: short stacking energy: -21.284 Base-Backbone interact. energy: -0.142 local terms energy: -42.057710 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -9.993 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -95.138841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.138841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.138841 (E_RNA) where: Base-Base interactions energy: -36.894 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.204 local terms energy: -58.041509 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -5.045 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -81.160006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.160006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.160006 (E_RNA) where: Base-Base interactions energy: -25.235 where: short stacking energy: -24.316 Base-Backbone interact. energy: -0.177 local terms energy: -55.748228 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -96.492001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.492001 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -29.007 Base-Backbone interact. energy: 0.414 local terms energy: -58.468936 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -236.348524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.348524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.348524 (E_RNA) where: Base-Base interactions energy: -157.186 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.372 local terms energy: -78.790599 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -252.550371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.550371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.550371 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -74.419 Base-Backbone interact. energy: 0.321 local terms energy: -88.120544 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -241.899208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.899208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.899208 (E_RNA) where: Base-Base interactions energy: -159.151 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.351 local terms energy: -82.397083 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -15.424 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -221.914712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914712 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -58.469 Base-Backbone interact. energy: -0.043 local terms energy: -81.677329 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -216.519632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.519632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.519632 (E_RNA) where: Base-Base interactions energy: -143.764 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.069 local terms energy: -72.686096 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -8.155 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -186.940711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.940711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.940711 (E_RNA) where: Base-Base interactions energy: -113.679 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.144 local terms energy: -73.117923 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -116.662857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.662857 (E_RNA) where: Base-Base interactions energy: -59.275 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.125 local terms energy: -57.262105 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -3.245 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -103.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.376628 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.081 local terms energy: -61.902619 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -85.076875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.076875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.076875 (E_RNA) where: Base-Base interactions energy: -27.696 where: short stacking energy: -23.908 Base-Backbone interact. energy: -0.210 local terms energy: -57.171684 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -11.096 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -77.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.839905 (E_RNA) where: Base-Base interactions energy: -17.642 where: short stacking energy: -14.619 Base-Backbone interact. energy: -0.335 local terms energy: -59.862699 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -238.681533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.681533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.681533 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -58.532 Base-Backbone interact. energy: 0.410 local terms energy: -83.978205 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -13.800 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -239.625208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.625208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.625208 (E_RNA) where: Base-Base interactions energy: -159.018 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.194 local terms energy: -80.413529 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -236.740917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.740917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.740917 (E_RNA) where: Base-Base interactions energy: -158.974 where: short stacking energy: -54.421 Base-Backbone interact. energy: 2.037 local terms energy: -79.803475 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -220.624278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.624278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.624278 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.595 local terms energy: -71.053222 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -208.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.753134 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.096 local terms energy: -67.088066 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -12.904 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -165.741072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.741072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.741072 (E_RNA) where: Base-Base interactions energy: -101.864 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.130 local terms energy: -63.747461 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -4.023 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -121.489953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.489953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.489953 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -53.088 Base-Backbone interact. energy: -0.168 local terms energy: -63.896024 where: bonds (distance) C4'-P energy: -8.328 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -13.405 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: 226 Temperature: 1.250000 Total energy: -92.598332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.598332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.598332 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -17.546 Base-Backbone interact. energy: 1.725 local terms energy: -55.130745 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -89.080794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.080794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.080794 (E_RNA) where: Base-Base interactions energy: -23.693 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.164 local terms energy: -65.224120 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -8.633 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -96.855495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.855495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.855495 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -32.332 Base-Backbone interact. energy: 1.557 local terms energy: -56.330582 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -238.339371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.339371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.339371 (E_RNA) where: Base-Base interactions energy: -166.775 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.284 local terms energy: -71.279995 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -241.485199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.485199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.485199 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.138 local terms energy: -77.405794 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -248.454804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.454804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454804 (E_RNA) where: Base-Base interactions energy: -165.126 where: short stacking energy: -71.908 Base-Backbone interact. energy: -0.123 local terms energy: -83.205477 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.621 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -215.819789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.819789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.819789 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.155 local terms energy: -74.527924 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -13.381 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -198.587060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.587060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.587060 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.422 local terms energy: -69.779468 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -169.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.658514 (E_RNA) where: Base-Base interactions energy: -102.438 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.018 local terms energy: -67.202952 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -98.639710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.639710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.639710 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.154 local terms energy: -62.817883 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -93.906714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.906714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906714 (E_RNA) where: Base-Base interactions energy: -32.757 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.721 local terms energy: -60.428984 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -91.016197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.016197 (E_RNA) where: Base-Base interactions energy: -26.493 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.060 local terms energy: -64.463189 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -10.482 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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -92.667328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667328 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -17.561 Base-Backbone interact. energy: -0.874 local terms energy: -53.465372 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.646 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -254.015977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.015977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.015977 (E_RNA) where: Base-Base interactions energy: -168.047 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.630 local terms energy: -85.339389 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -236.804647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.804647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804647 (E_RNA) where: Base-Base interactions energy: -165.765 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.182 local terms energy: -70.857664 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -242.764155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764155 (E_RNA) where: Base-Base interactions energy: -166.898 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.235 local terms energy: -75.630917 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.216 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -224.729345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.729345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.729345 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.249 local terms energy: -78.478633 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -8.020 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -217.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.757937 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -52.938 Base-Backbone interact. energy: -1.240 local terms energy: -75.777960 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -169.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.773829 (E_RNA) where: Base-Base interactions energy: -103.776 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.070 local terms energy: -65.927797 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -165.437928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.437928 (E_RNA) where: Base-Base interactions energy: -105.220 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.329 local terms energy: -59.888851 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -110.364465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.364465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.364465 (E_RNA) where: Base-Base interactions energy: -60.391 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.149 local terms energy: -49.824079 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -89.199824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199824 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -19.264 Base-Backbone interact. energy: -0.197 local terms energy: -53.900842 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -80.963168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.963168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.963168 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -15.165 Base-Backbone interact. energy: -0.057 local terms energy: -51.218929 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -256.839472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.839472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.839472 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -62.743 Base-Backbone interact. energy: 1.746 local terms energy: -81.926773 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -234.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.622045 (E_RNA) where: Base-Base interactions energy: -161.034 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.248 local terms energy: -73.339754 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -229.034216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.034216 (E_RNA) where: Base-Base interactions energy: -145.585 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.713 local terms energy: -82.735928 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -226.016843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.016843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.016843 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.017 local terms energy: -76.700478 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.106 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -223.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.167098 (E_RNA) where: Base-Base interactions energy: -147.867 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.069 local terms energy: -75.230376 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.039 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -163.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.761817 (E_RNA) where: Base-Base interactions energy: -94.437 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.470 local terms energy: -68.855080 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -159.203036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.203036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.203036 (E_RNA) where: Base-Base interactions energy: -83.583 where: short stacking energy: -45.462 Base-Backbone interact. energy: 0.521 local terms energy: -76.140740 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -15.395 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -94.399435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.399435 (E_RNA) where: Base-Base interactions energy: -45.000 where: short stacking energy: -22.043 Base-Backbone interact. energy: -0.353 local terms energy: -49.046074 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -100.087882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.087882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.087882 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -24.268 Base-Backbone interact. energy: -0.044 local terms energy: -47.943050 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -2.510 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -78.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.476995 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -25.674 Base-Backbone interact. energy: -0.366 local terms energy: -50.147428 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: 1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -238.509618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.509618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.509618 (E_RNA) where: Base-Base interactions energy: -155.700 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.150 local terms energy: -82.660194 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -244.085413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.085413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.085413 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -57.033 Base-Backbone interact. energy: 0.139 local terms energy: -72.941647 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -221.795702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.795702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.795702 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -68.144 Base-Backbone interact. energy: 2.673 local terms energy: -73.320336 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -223.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152123 (E_RNA) where: Base-Base interactions energy: -140.520 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.966 local terms energy: -81.665917 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -214.682465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.682465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682465 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.107 local terms energy: -71.965905 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -12.447 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -149.697309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.697309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.697309 (E_RNA) where: Base-Base interactions energy: -91.797 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.014 local terms energy: -57.887196 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -2.088 tors. eta vs tors. theta energy: -12.874 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -155.194353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.194353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.194353 (E_RNA) where: Base-Base interactions energy: -96.506 where: short stacking energy: -44.751 Base-Backbone interact. energy: 0.258 local terms energy: -58.945801 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -8.515 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -100.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.570097 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -37.549 Base-Backbone interact. energy: -0.317 local terms energy: -59.086906 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -98.095022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095022 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -43.666 Base-Backbone interact. energy: 2.080 local terms energy: -54.775342 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -3.490 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -82.215085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.215085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.215085 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -18.460 Base-Backbone interact. energy: 4.639 local terms energy: -56.375547 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -235.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663592 (E_RNA) where: Base-Base interactions energy: -162.030 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.024 local terms energy: -73.609471 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -19.556 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -235.722786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.722786 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.084 local terms energy: -80.060151 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -240.961839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.961839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.961839 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -58.255 Base-Backbone interact. energy: -1.116 local terms energy: -69.087405 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -185.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.089087 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.128 local terms energy: -76.916939 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.084 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -217.665337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665337 (E_RNA) where: Base-Base interactions energy: -140.311 where: short stacking energy: -58.141 Base-Backbone interact. energy: -0.269 local terms energy: -77.085763 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -16.091 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -170.462800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.462800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.462800 (E_RNA) where: Base-Base interactions energy: -103.263 where: short stacking energy: -49.951 Base-Backbone interact. energy: 0.113 local terms energy: -67.312409 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -145.846998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.846998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.846998 (E_RNA) where: Base-Base interactions energy: -76.800 where: short stacking energy: -35.956 Base-Backbone interact. energy: -0.083 local terms energy: -68.963955 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -94.803332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.803332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.803332 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.166 local terms energy: -53.215593 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -86.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.368471 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -18.534 Base-Backbone interact. energy: 0.165 local terms energy: -45.639178 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -2.276 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -81.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.602526 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -23.453 Base-Backbone interact. energy: 0.611 local terms energy: -50.204966 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -240.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.981897 (E_RNA) where: Base-Base interactions energy: -151.013 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.506 local terms energy: -89.463250 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -10.112 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -233.663050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.663050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.663050 (E_RNA) where: Base-Base interactions energy: -155.475 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.206 local terms energy: -77.981803 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -232.247715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.247715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.247715 (E_RNA) where: Base-Base interactions energy: -152.521 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.419 local terms energy: -79.308519 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -13.275 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -173.406699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.406699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.406699 (E_RNA) where: Base-Base interactions energy: -97.727 where: short stacking energy: -47.491 Base-Backbone interact. energy: -1.042 local terms energy: -74.637901 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -176.653247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.653247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.653247 (E_RNA) where: Base-Base interactions energy: -107.069 where: short stacking energy: -56.725 Base-Backbone interact. energy: -0.092 local terms energy: -69.492485 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -232.605039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.605039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.605039 (E_RNA) where: Base-Base interactions energy: -152.233 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.258 local terms energy: -80.114379 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -148.742792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.742792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.742792 (E_RNA) where: Base-Base interactions energy: -77.875 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.038 local terms energy: -70.829346 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -90.998574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.998574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.998574 (E_RNA) where: Base-Base interactions energy: -36.417 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.118 local terms energy: -54.463765 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -93.713263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.713263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.713263 (E_RNA) where: Base-Base interactions energy: -40.995 where: short stacking energy: -16.887 Base-Backbone interact. energy: -0.019 local terms energy: -52.698831 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -86.450035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.450035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.450035 (E_RNA) where: Base-Base interactions energy: -25.200 where: short stacking energy: -17.196 Base-Backbone interact. energy: -0.226 local terms energy: -61.024111 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -251.513925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.513925 (E_RNA) where: Base-Base interactions energy: -167.826 where: short stacking energy: -69.715 Base-Backbone interact. energy: -1.221 local terms energy: -82.466674 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -239.873514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.873514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.873514 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.069 local terms energy: -77.871293 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -245.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.611912 (E_RNA) where: Base-Base interactions energy: -172.013 where: short stacking energy: -62.776 Base-Backbone interact. energy: 1.360 local terms energy: -74.958233 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -17.761 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -180.685205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.685205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.685205 (E_RNA) where: Base-Base interactions energy: -107.277 where: short stacking energy: -41.084 Base-Backbone interact. energy: -0.307 local terms energy: -73.101103 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -170.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.696011 (E_RNA) where: Base-Base interactions energy: -101.615 where: short stacking energy: -35.220 Base-Backbone interact. energy: -1.070 local terms energy: -68.010206 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -218.495368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.495368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.495368 (E_RNA) where: Base-Base interactions energy: -138.861 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.327 local terms energy: -79.306690 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -14.827 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -108.414234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.414234 (E_RNA) where: Base-Base interactions energy: -47.603 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.961 local terms energy: -59.851184 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -102.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.209097 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -32.318 Base-Backbone interact. energy: -0.137 local terms energy: -61.314722 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -7.063 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -80.389162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.389162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.389162 (E_RNA) where: Base-Base interactions energy: -26.381 where: short stacking energy: -24.891 Base-Backbone interact. energy: -0.671 local terms energy: -53.337904 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -85.632386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.632386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.632386 (E_RNA) where: Base-Base interactions energy: -25.089 where: short stacking energy: -24.285 Base-Backbone interact. energy: 0.266 local terms energy: -60.809354 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -247.592703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592703 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -60.674 Base-Backbone interact. energy: 1.172 local terms energy: -88.529154 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -19.111 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -232.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303045 (E_RNA) where: Base-Base interactions energy: -146.757 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.004 local terms energy: -85.541892 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.555 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -251.428241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.428241 (E_RNA) where: Base-Base interactions energy: -174.700 where: short stacking energy: -63.219 Base-Backbone interact. energy: -0.403 local terms energy: -76.325349 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -15.139 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -196.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.982440 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -62.258 Base-Backbone interact. energy: -0.116 local terms energy: -72.048096 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -208.863903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.863903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.863903 (E_RNA) where: Base-Base interactions energy: -133.199 where: short stacking energy: -59.141 Base-Backbone interact. energy: 0.182 local terms energy: -75.846079 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -164.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.471144 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.220 local terms energy: -64.835083 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -4.746 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -112.573093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.573093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.573093 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.085 local terms energy: -72.707740 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -106.710434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710434 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -27.813 Base-Backbone interact. energy: 0.394 local terms energy: -57.605694 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -4.937 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -86.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.798482 (E_RNA) where: Base-Base interactions energy: -28.288 where: short stacking energy: -19.231 Base-Backbone interact. energy: -0.191 local terms energy: -58.319150 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -77.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.556769 (E_RNA) where: Base-Base interactions energy: -26.148 where: short stacking energy: -13.350 Base-Backbone interact. energy: -1.226 local terms energy: -50.182894 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -14.039 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -258.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.107043 (E_RNA) where: Base-Base interactions energy: -171.507 where: short stacking energy: -62.672 Base-Backbone interact. energy: -0.134 local terms energy: -86.465243 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.676 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -227.557463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557463 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.218 local terms energy: -62.584919 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.489 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -244.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.161699 (E_RNA) where: Base-Base interactions energy: -157.931 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.079 local terms energy: -86.151308 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -214.718849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.718849 (E_RNA) where: Base-Base interactions energy: -142.300 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.683 local terms energy: -71.735013 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -1.392 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -175.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.477566 (E_RNA) where: Base-Base interactions energy: -104.678 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.003 local terms energy: -70.796274 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -182.983903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.983903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.983903 (E_RNA) where: Base-Base interactions energy: -107.781 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.304 local terms energy: -74.898631 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -104.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398247 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -35.398 Base-Backbone interact. energy: 0.401 local terms energy: -65.111994 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -94.494858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.494858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.494858 (E_RNA) where: Base-Base interactions energy: -30.741 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.196 local terms energy: -63.558030 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -11.191 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -88.751000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.751000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.751000 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.138 local terms energy: -53.608953 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -8.118 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -85.790403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.790403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.790403 (E_RNA) where: Base-Base interactions energy: -21.184 where: short stacking energy: -18.334 Base-Backbone interact. energy: -0.124 local terms energy: -64.481835 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -7.128 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -249.886037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.886037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.886037 (E_RNA) where: Base-Base interactions energy: -163.504 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.563 local terms energy: -85.818966 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.676 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -251.552361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.552361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.552361 (E_RNA) where: Base-Base interactions energy: -167.897 where: short stacking energy: -66.948 Base-Backbone interact. energy: 0.493 local terms energy: -84.148330 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.877 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -223.755269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.755269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.755269 (E_RNA) where: Base-Base interactions energy: -146.861 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.645 local terms energy: -76.248589 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -15.967 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -225.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.017302 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.053 local terms energy: -81.169296 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -12.817 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -165.048191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.048191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.048191 (E_RNA) where: Base-Base interactions energy: -96.140 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.022 local terms energy: -68.886320 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -168.164489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.164489 (E_RNA) where: Base-Base interactions energy: -87.431 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.009 local terms energy: -80.723803 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.759 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -104.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.177945 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.173 local terms energy: -66.628976 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -5.732 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -88.798951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.798951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.798951 (E_RNA) where: Base-Base interactions energy: -29.546 where: short stacking energy: -28.265 Base-Backbone interact. energy: 0.242 local terms energy: -59.495679 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -4.945 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -82.034174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.034174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.034174 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -24.750 Base-Backbone interact. energy: -0.138 local terms energy: -53.683274 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -84.452395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.452395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.452395 (E_RNA) where: Base-Base interactions energy: -33.539 where: short stacking energy: -26.333 Base-Backbone interact. energy: -0.609 local terms energy: -50.303734 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -248.755916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.755916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755916 (E_RNA) where: Base-Base interactions energy: -165.286 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.270 local terms energy: -83.199650 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.693 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -241.377677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.377677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.377677 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.082 local terms energy: -84.406997 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -230.826083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.826083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.826083 (E_RNA) where: Base-Base interactions energy: -146.265 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.821 local terms energy: -83.740754 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -217.750911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.750911 (E_RNA) where: Base-Base interactions energy: -144.594 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.134 local terms energy: -73.023201 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -185.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.298570 (E_RNA) where: Base-Base interactions energy: -108.130 where: short stacking energy: -54.880 Base-Backbone interact. energy: -0.185 local terms energy: -76.983838 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -161.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.728072 (E_RNA) where: Base-Base interactions energy: -99.319 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.049 local terms energy: -62.359978 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -92.153325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.153325 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -21.220 Base-Backbone interact. energy: -0.067 local terms energy: -59.731276 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -12.416 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -89.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.222008 (E_RNA) where: Base-Base interactions energy: -31.124 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.311 local terms energy: -57.786784 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -4.669 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -90.250905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.250905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.250905 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -26.109 Base-Backbone interact. energy: 0.503 local terms energy: -49.125298 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -1.397 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -78.105424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.105424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.105424 (E_RNA) where: Base-Base interactions energy: -24.064 where: short stacking energy: -24.064 Base-Backbone interact. energy: -0.230 local terms energy: -53.811196 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -241.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400505 (E_RNA) where: Base-Base interactions energy: -156.994 where: short stacking energy: -63.762 Base-Backbone interact. energy: -0.094 local terms energy: -84.312410 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -235.013533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.013533 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -62.933 Base-Backbone interact. energy: 0.545 local terms energy: -79.388364 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -11.326 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -217.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.526433 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.651 local terms energy: -77.281434 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -16.167 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -230.599979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.599979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.599979 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -60.334 Base-Backbone interact. energy: -1.041 local terms energy: -78.917278 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -7.595 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -168.326675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326675 (E_RNA) where: Base-Base interactions energy: -99.095 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.110 local terms energy: -69.122405 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -193.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.063874 (E_RNA) where: Base-Base interactions energy: -124.076 where: short stacking energy: -49.664 Base-Backbone interact. energy: -0.691 local terms energy: -68.296622 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -16.643 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -103.675587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.675587 (E_RNA) where: Base-Base interactions energy: -33.998 where: short stacking energy: -22.864 Base-Backbone interact. energy: -0.136 local terms energy: -69.541715 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -103.429428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.429428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.429428 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.284 local terms energy: -61.051011 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -6.602 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -103.799396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.799396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.799396 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -19.065 Base-Backbone interact. energy: -0.500 local terms energy: -54.285964 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -84.938582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.938582 (E_RNA) where: Base-Base interactions energy: -26.708 where: short stacking energy: -19.889 Base-Backbone interact. energy: -0.026 local terms energy: -58.205081 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -236.849368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.849368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.849368 (E_RNA) where: Base-Base interactions energy: -155.916 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.416 local terms energy: -80.516887 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -16.641 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -240.661432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.661432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.661432 (E_RNA) where: Base-Base interactions energy: -164.175 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.486 local terms energy: -75.999984 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -18.122 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -238.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.241882 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.007 local terms energy: -73.894339 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.102 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -236.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.178230 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -65.012 Base-Backbone interact. energy: -0.014 local terms energy: -85.181314 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -207.229962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.229962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.229962 (E_RNA) where: Base-Base interactions energy: -131.957 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.018 local terms energy: -75.255938 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -180.705224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.705224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.705224 (E_RNA) where: Base-Base interactions energy: -110.445 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.085 local terms energy: -70.175270 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -14.974 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -103.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.920030 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.183 local terms energy: -64.770846 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -92.732057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.732057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.732057 (E_RNA) where: Base-Base interactions energy: -31.675 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.033 local terms energy: -61.023998 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -80.670847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.670847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.670847 (E_RNA) where: Base-Base interactions energy: -26.501 where: short stacking energy: -23.592 Base-Backbone interact. energy: 0.073 local terms energy: -54.242979 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -86.067256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.067256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.067256 (E_RNA) where: Base-Base interactions energy: -22.935 where: short stacking energy: -22.935 Base-Backbone interact. energy: -0.101 local terms energy: -63.031790 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -256.992888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.992888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.992888 (E_RNA) where: Base-Base interactions energy: -173.583 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.112 local terms energy: -83.298755 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -232.467544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467544 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.652 local terms energy: -77.466071 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -15.951 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -218.207919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.207919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.207919 (E_RNA) where: Base-Base interactions energy: -139.197 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.094 local terms energy: -78.916950 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -220.745045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.745045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.745045 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.396 local terms energy: -78.013466 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -18.475 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -179.607590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.607590 (E_RNA) where: Base-Base interactions energy: -113.988 where: short stacking energy: -68.677 Base-Backbone interact. energy: 1.807 local terms energy: -67.426872 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -205.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.255702 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -51.108 Base-Backbone interact. energy: -0.090 local terms energy: -74.019787 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -10.776 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -100.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.787834 (E_RNA) where: Base-Base interactions energy: -35.847 where: short stacking energy: -34.478 Base-Backbone interact. energy: 2.911 local terms energy: -67.851331 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -95.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.886278 (E_RNA) where: Base-Base interactions energy: -48.684 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.406 local terms energy: -46.797050 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -87.192008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.192008 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.322 local terms energy: -49.353636 where: bonds (distance) C4'-P energy: -6.396 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -87.525332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.525332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.525332 (E_RNA) where: Base-Base interactions energy: -28.955 where: short stacking energy: -10.675 Base-Backbone interact. energy: -1.221 local terms energy: -57.349557 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: 3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -253.319152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.319152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.319152 (E_RNA) where: Base-Base interactions energy: -175.646 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.517 local terms energy: -77.155804 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -15.779 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -233.989175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.989175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989175 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -65.940 Base-Backbone interact. energy: -0.974 local terms energy: -82.463642 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -234.782179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.782179 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.257 local terms energy: -77.101842 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -218.225661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225661 (E_RNA) where: Base-Base interactions energy: -147.769 where: short stacking energy: -60.894 Base-Backbone interact. energy: -0.174 local terms energy: -70.282626 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -12.652 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -163.902697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.902697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.902697 (E_RNA) where: Base-Base interactions energy: -99.761 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.083 local terms energy: -64.058415 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -2.716 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -165.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.078651 (E_RNA) where: Base-Base interactions energy: -94.914 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.153 local terms energy: -70.011476 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -94.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.619837 (E_RNA) where: Base-Base interactions energy: -27.403 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.021 local terms energy: -67.196148 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -80.673986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.673986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.673986 (E_RNA) where: Base-Base interactions energy: -21.056 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.162 local terms energy: -59.456306 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -94.392440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.392440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.392440 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.279 local terms energy: -61.827280 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -2.824 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -86.190473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.190473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.190473 (E_RNA) where: Base-Base interactions energy: -29.348 where: short stacking energy: -23.176 Base-Backbone interact. energy: -0.335 local terms energy: -56.507407 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -250.117803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.117803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.117803 (E_RNA) where: Base-Base interactions energy: -167.095 where: short stacking energy: -60.765 Base-Backbone interact. energy: -1.529 local terms energy: -81.494378 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -16.816 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -237.091156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.091156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.091156 (E_RNA) where: Base-Base interactions energy: -159.691 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.310 local terms energy: -77.089645 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -221.402752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.402752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.402752 (E_RNA) where: Base-Base interactions energy: -143.113 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.804 local terms energy: -77.485098 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -215.920186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.920186 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.041 local terms energy: -76.548287 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.860 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -162.614384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.614384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.614384 (E_RNA) where: Base-Base interactions energy: -91.086 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.609 local terms energy: -70.919272 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -166.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.620960 (E_RNA) where: Base-Base interactions energy: -100.104 where: short stacking energy: -46.885 Base-Backbone interact. energy: -0.095 local terms energy: -66.422187 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.966 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -94.781347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.781347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781347 (E_RNA) where: Base-Base interactions energy: -32.076 where: short stacking energy: -27.344 Base-Backbone interact. energy: -0.122 local terms energy: -62.583332 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -12.491 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -100.110882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110882 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.211 local terms energy: -64.192180 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.505 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -93.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858323 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -27.124 Base-Backbone interact. energy: -1.191 local terms energy: -56.149255 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -5.512 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -84.069230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.069230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.069230 (E_RNA) where: Base-Base interactions energy: -31.324 where: short stacking energy: -25.627 Base-Backbone interact. energy: 0.657 local terms energy: -53.402280 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -261.864553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.864553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.864553 (E_RNA) where: Base-Base interactions energy: -183.933 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.312 local terms energy: -77.619033 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -227.157662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.157662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.157662 (E_RNA) where: Base-Base interactions energy: -139.415 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.103 local terms energy: -87.640069 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -20.236 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -239.044697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.044697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044697 (E_RNA) where: Base-Base interactions energy: -157.898 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.573 local terms energy: -80.573264 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -217.420019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.420019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.420019 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -50.004 Base-Backbone interact. energy: 1.086 local terms energy: -81.117775 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -182.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298302 (E_RNA) where: Base-Base interactions energy: -107.030 where: short stacking energy: -53.143 Base-Backbone interact. energy: 0.046 local terms energy: -75.315114 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -115.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.248336 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.035 local terms energy: -65.303037 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -167.347773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.347773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.347773 (E_RNA) where: Base-Base interactions energy: -96.750 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.173 local terms energy: -70.425091 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -91.763696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.763696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.763696 (E_RNA) where: Base-Base interactions energy: -39.919 where: short stacking energy: -30.627 Base-Backbone interact. energy: 0.042 local terms energy: -51.886780 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -7.770 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -88.177374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177374 (E_RNA) where: Base-Base interactions energy: -30.693 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.183 local terms energy: -57.301061 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -87.716945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.716945 (E_RNA) where: Base-Base interactions energy: -28.650 where: short stacking energy: -24.932 Base-Backbone interact. energy: -1.172 local terms energy: -57.894929 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -259.467231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.467231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.467231 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.083 local terms energy: -79.992750 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -231.692971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.692971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692971 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -64.382 Base-Backbone interact. energy: 1.319 local terms energy: -86.801124 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.055 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -225.609085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.609085 (E_RNA) where: Base-Base interactions energy: -148.124 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.263 local terms energy: -77.222102 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -18.205 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -229.173368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.173368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.173368 (E_RNA) where: Base-Base interactions energy: -151.565 where: short stacking energy: -62.660 Base-Backbone interact. energy: 2.148 local terms energy: -79.755947 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -172.802285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.802285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.802285 (E_RNA) where: Base-Base interactions energy: -99.875 where: short stacking energy: -55.380 Base-Backbone interact. energy: -0.135 local terms energy: -72.791866 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -102.708125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708125 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.180 local terms energy: -55.348711 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -100.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420455 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.323 local terms energy: -63.916920 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -144.543095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.543095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.543095 (E_RNA) where: Base-Base interactions energy: -78.470 where: short stacking energy: -44.120 Base-Backbone interact. energy: -2.280 local terms energy: -63.793842 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -85.168309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.168309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.168309 (E_RNA) where: Base-Base interactions energy: -29.578 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.246 local terms energy: -55.344035 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -91.131146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.131146 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.220 local terms energy: -44.594221 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -262.497693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.497693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.497693 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -62.070 Base-Backbone interact. energy: -1.038 local terms energy: -82.938732 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -233.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242595 (E_RNA) where: Base-Base interactions energy: -154.168 where: short stacking energy: -62.547 Base-Backbone interact. energy: 0.271 local terms energy: -79.346366 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -227.367844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.367844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.367844 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -58.673 Base-Backbone interact. energy: 0.744 local terms energy: -69.276990 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -10.932 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -227.593383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.593383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593383 (E_RNA) where: Base-Base interactions energy: -151.730 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.696 local terms energy: -75.167516 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -15.126 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -199.512566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.512566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.512566 (E_RNA) where: Base-Base interactions energy: -118.953 where: short stacking energy: -53.218 Base-Backbone interact. energy: 1.304 local terms energy: -81.863629 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -96.198283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.198283 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.151 local terms energy: -64.297632 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -100.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682944 (E_RNA) where: Base-Base interactions energy: -36.653 where: short stacking energy: -29.808 Base-Backbone interact. energy: -0.042 local terms energy: -63.987908 where: bonds (distance) C4'-P energy: -8.835 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -90.924777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.924777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.924777 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -21.741 Base-Backbone interact. energy: -0.544 local terms energy: -49.562964 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -96.638038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.638038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.638038 (E_RNA) where: Base-Base interactions energy: -47.092 where: short stacking energy: -38.559 Base-Backbone interact. energy: 1.131 local terms energy: -50.676992 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -1.878 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -86.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.850715 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.292 local terms energy: -52.372310 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -247.868371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.868371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.868371 (E_RNA) where: Base-Base interactions energy: -170.490 where: short stacking energy: -60.293 Base-Backbone interact. energy: -1.168 local terms energy: -76.209759 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -243.400466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.400466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.400466 (E_RNA) where: Base-Base interactions energy: -155.269 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.092 local terms energy: -88.040101 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -8.597 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -223.180449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.180449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.180449 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.598 local terms energy: -79.019913 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.367 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -224.404419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.404419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404419 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.152 local terms energy: -81.609375 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -13.756 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -164.961314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.961314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961314 (E_RNA) where: Base-Base interactions energy: -95.375 where: short stacking energy: -39.745 Base-Backbone interact. energy: -0.445 local terms energy: -69.141655 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -119.757021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.757021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.757021 (E_RNA) where: Base-Base interactions energy: -48.915 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.389 local terms energy: -70.453321 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -116.282536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.282536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.282536 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.083 local terms energy: -62.051227 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -97.845626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.845626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.845626 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.396 local terms energy: -47.704215 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -8.016 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: 246 Temperature: 1.300000 Total energy: -87.053386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.053386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.053386 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -20.870 Base-Backbone interact. energy: -0.282 local terms energy: -62.944138 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -3.707 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -84.644504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.644504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.644504 (E_RNA) where: Base-Base interactions energy: -34.275 where: short stacking energy: -14.257 Base-Backbone interact. energy: 1.277 local terms energy: -51.646569 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -258.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828182 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.104 local terms energy: -83.681384 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -228.874751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.874751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.874751 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.074 local terms energy: -78.700618 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -229.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.899330 (E_RNA) where: Base-Base interactions energy: -139.949 where: short stacking energy: -63.692 Base-Backbone interact. energy: -2.297 local terms energy: -87.653342 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -219.696474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.696474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.696474 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -56.402 Base-Backbone interact. energy: -1.246 local terms energy: -65.998200 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -11.053 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -181.987030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.987030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.987030 (E_RNA) where: Base-Base interactions energy: -112.891 where: short stacking energy: -39.014 Base-Backbone interact. energy: -1.599 local terms energy: -67.497158 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -116.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.641594 (E_RNA) where: Base-Base interactions energy: -50.601 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.052 local terms energy: -65.988744 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -113.673460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673460 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -27.204 Base-Backbone interact. energy: -0.500 local terms energy: -66.886919 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -7.221 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -91.480984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480984 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -26.089 Base-Backbone interact. energy: -0.196 local terms energy: -60.359432 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -104.000527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.000527 (E_RNA) where: Base-Base interactions energy: -48.953 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.823 local terms energy: -54.224520 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -110.612229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.612229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.612229 (E_RNA) where: Base-Base interactions energy: -52.145 where: short stacking energy: -24.971 Base-Backbone interact. energy: 0.712 local terms energy: -59.179303 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -5.108 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -259.089904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.089904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.089904 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -56.369 Base-Backbone interact. energy: -0.041 local terms energy: -77.249520 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -226.736347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.736347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.736347 (E_RNA) where: Base-Base interactions energy: -146.379 where: short stacking energy: -57.481 Base-Backbone interact. energy: -1.443 local terms energy: -78.913628 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -234.757276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757276 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.218 local terms energy: -87.000370 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -19.095 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -219.289126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.289126 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.242 local terms energy: -71.460573 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -10.676 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -163.184118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.184118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.184118 (E_RNA) where: Base-Base interactions energy: -93.060 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.145 local terms energy: -69.979505 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -112.440827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.440827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.440827 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.212 local terms energy: -63.188916 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -92.780448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.780448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.780448 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -18.849 Base-Backbone interact. energy: -0.224 local terms energy: -53.405756 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -3.619 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -85.361750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.361750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.361750 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -24.338 Base-Backbone interact. energy: -0.414 local terms energy: -56.756413 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -9.107 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -103.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.490585 (E_RNA) where: Base-Base interactions energy: -52.988 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.234 local terms energy: -50.268494 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -86.581536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.581536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.581536 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.033 local terms energy: -51.936010 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -257.008576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.008576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.008576 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.951 local terms energy: -81.884978 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.256 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -228.489123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.489123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.489123 (E_RNA) where: Base-Base interactions energy: -154.625 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.371 local terms energy: -73.493443 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -13.966 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -221.004011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004011 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.298 local terms energy: -73.528340 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -221.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198102 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.018 local terms energy: -73.648046 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -176.431833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.431833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.431833 (E_RNA) where: Base-Base interactions energy: -105.960 where: short stacking energy: -50.313 Base-Backbone interact. energy: -0.031 local terms energy: -70.440230 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.766 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: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -134.049778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.049778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.049778 (E_RNA) where: Base-Base interactions energy: -67.082 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.147 local terms energy: -66.820765 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -96.865563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.865563 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.378 local terms energy: -55.915703 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -92.715636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.715636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.715636 (E_RNA) where: Base-Base interactions energy: -31.591 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.146 local terms energy: -60.978847 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -4.044 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -97.603670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603670 (E_RNA) where: Base-Base interactions energy: -41.715 where: short stacking energy: -18.550 Base-Backbone interact. energy: -1.526 local terms energy: -54.362287 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -78.239348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.239348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.239348 (E_RNA) where: Base-Base interactions energy: -20.834 where: short stacking energy: -18.831 Base-Backbone interact. energy: -0.203 local terms energy: -57.202875 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -258.167903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167903 (E_RNA) where: Base-Base interactions energy: -176.044 where: short stacking energy: -61.606 Base-Backbone interact. energy: -0.425 local terms energy: -81.699098 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -231.135567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.135567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.135567 (E_RNA) where: Base-Base interactions energy: -153.808 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.126 local terms energy: -77.201451 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -219.830894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.830894 (E_RNA) where: Base-Base interactions energy: -140.522 where: short stacking energy: -52.012 Base-Backbone interact. energy: -1.474 local terms energy: -77.834334 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -210.747496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.747496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.747496 (E_RNA) where: Base-Base interactions energy: -131.439 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.751 local terms energy: -78.557196 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -12.972 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -167.225093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.225093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.225093 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -54.129 Base-Backbone interact. energy: 0.979 local terms energy: -64.070397 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -12.121 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -116.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.372244 (E_RNA) where: Base-Base interactions energy: -55.120 where: short stacking energy: -26.040 Base-Backbone interact. energy: -1.905 local terms energy: -59.347492 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -114.467799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467799 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -23.439 Base-Backbone interact. energy: -0.714 local terms energy: -61.869772 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -90.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074824 (E_RNA) where: Base-Base interactions energy: -35.119 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.480 local terms energy: -54.475808 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -92.097015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.097015 (E_RNA) where: Base-Base interactions energy: -27.980 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.002 local terms energy: -64.115572 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -96.736206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.736206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736206 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.352 local terms energy: -63.399252 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.282 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -265.275274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.275274 (E_RNA) where: Base-Base interactions energy: -183.194 where: short stacking energy: -60.330 Base-Backbone interact. energy: 0.306 local terms energy: -82.387006 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -229.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747090 (E_RNA) where: Base-Base interactions energy: -146.530 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.194 local terms energy: -83.022962 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -223.561826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.561826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.561826 (E_RNA) where: Base-Base interactions energy: -146.482 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.473 local terms energy: -76.606926 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -226.179475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.179475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.179475 (E_RNA) where: Base-Base interactions energy: -148.417 where: short stacking energy: -54.351 Base-Backbone interact. energy: -1.186 local terms energy: -76.576960 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -175.252342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.252342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.252342 (E_RNA) where: Base-Base interactions energy: -106.379 where: short stacking energy: -49.444 Base-Backbone interact. energy: -0.358 local terms energy: -68.515153 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -12.582 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -106.738708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.738708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.738708 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.105 local terms energy: -62.736147 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -109.658636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.658636 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -36.394 Base-Backbone interact. energy: 0.167 local terms energy: -60.439274 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -110.684004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.684004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.684004 (E_RNA) where: Base-Base interactions energy: -49.730 where: short stacking energy: -22.282 Base-Backbone interact. energy: 0.574 local terms energy: -61.527406 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -89.965410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.965410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.965410 (E_RNA) where: Base-Base interactions energy: -27.309 where: short stacking energy: -27.409 Base-Backbone interact. energy: -0.050 local terms energy: -62.606910 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -129.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.262786 (E_RNA) where: Base-Base interactions energy: -76.617 where: short stacking energy: -37.994 Base-Backbone interact. energy: -1.427 local terms energy: -51.218405 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -242.895077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.895077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.895077 (E_RNA) where: Base-Base interactions energy: -152.821 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.026 local terms energy: -90.048883 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -239.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.548929 (E_RNA) where: Base-Base interactions energy: -152.821 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.959 local terms energy: -85.768898 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -17.366 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -236.218049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.218049 (E_RNA) where: Base-Base interactions energy: -159.659 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.006 local terms energy: -76.552451 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.893 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -222.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412508 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.395 local terms energy: -73.462042 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -195.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.107514 (E_RNA) where: Base-Base interactions energy: -121.607 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.009 local terms energy: -73.491588 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -122.455300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.455300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.455300 (E_RNA) where: Base-Base interactions energy: -44.389 where: short stacking energy: -38.639 Base-Backbone interact. energy: -0.062 local terms energy: -78.004927 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -105.907049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907049 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -40.641 Base-Backbone interact. energy: -0.050 local terms energy: -63.602546 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -10.296 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -109.497926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.497926 (E_RNA) where: Base-Base interactions energy: -49.887 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.124 local terms energy: -59.486994 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -2.149 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -89.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.303842 (E_RNA) where: Base-Base interactions energy: -30.826 where: short stacking energy: -18.461 Base-Backbone interact. energy: -0.376 local terms energy: -58.101304 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -11.709 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -79.483762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.483762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.483762 (E_RNA) where: Base-Base interactions energy: -15.992 where: short stacking energy: -14.145 Base-Backbone interact. energy: -0.357 local terms energy: -63.135223 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -247.744761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.744761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.744761 (E_RNA) where: Base-Base interactions energy: -162.034 where: short stacking energy: -72.049 Base-Backbone interact. energy: -0.258 local terms energy: -85.452746 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.138 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -239.289527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.289527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.289527 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.504 local terms energy: -81.800884 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -240.670039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.670039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.670039 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.230 local terms energy: -82.550632 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -231.744277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.744277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.744277 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.002 local terms energy: -85.118016 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -182.266287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.266287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.266287 (E_RNA) where: Base-Base interactions energy: -105.447 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.006 local terms energy: -76.813139 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -107.477158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477158 (E_RNA) where: Base-Base interactions energy: -34.242 where: short stacking energy: -34.242 Base-Backbone interact. energy: 0.033 local terms energy: -73.268949 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.341 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -103.373692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.373692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.373692 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -19.712 Base-Backbone interact. energy: 0.044 local terms energy: -62.934068 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -2.348 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -157.272504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.272504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.272504 (E_RNA) where: Base-Base interactions energy: -95.438 where: short stacking energy: -38.148 Base-Backbone interact. energy: -0.244 local terms energy: -61.590942 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -107.499180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.499180 (E_RNA) where: Base-Base interactions energy: -47.537 where: short stacking energy: -35.177 Base-Backbone interact. energy: 0.085 local terms energy: -60.047112 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -77.697529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.697529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.697529 (E_RNA) where: Base-Base interactions energy: -27.107 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.977 local terms energy: -49.613618 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -10.094 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -237.787940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.787940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.787940 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.098 local terms energy: -89.715065 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -11.769 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -249.058160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058160 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -68.771 Base-Backbone interact. energy: 0.543 local terms energy: -77.844005 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -18.655 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -228.239684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.239684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.239684 (E_RNA) where: Base-Base interactions energy: -151.316 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.012 local terms energy: -76.911225 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -240.225717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.225717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.225717 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.263 local terms energy: -80.731205 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -180.716521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.716521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.716521 (E_RNA) where: Base-Base interactions energy: -106.514 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.019 local terms energy: -74.183977 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -9.849 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -104.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.082129 (E_RNA) where: Base-Base interactions energy: -39.559 where: short stacking energy: -36.259 Base-Backbone interact. energy: -0.306 local terms energy: -64.216532 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -190.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830455 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -53.285 Base-Backbone interact. energy: -1.039 local terms energy: -65.680060 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -105.618134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.618134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.618134 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.688 local terms energy: -59.783921 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -85.870651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.870651 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.043 local terms energy: -50.882201 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -77.690698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.690698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.690698 (E_RNA) where: Base-Base interactions energy: -25.798 where: short stacking energy: -20.800 Base-Backbone interact. energy: 0.016 local terms energy: -51.908256 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -241.642513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642513 (E_RNA) where: Base-Base interactions energy: -161.649 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.210 local terms energy: -79.783609 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -20.313 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -252.648634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.648634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648634 (E_RNA) where: Base-Base interactions energy: -176.532 where: short stacking energy: -73.586 Base-Backbone interact. energy: 1.160 local terms energy: -77.276344 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -218.158481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158481 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.129 local terms energy: -81.257257 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -17.308 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: 255 Temperature: 1.050000 Total energy: -231.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582474 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.543 local terms energy: -80.061017 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -170.236801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.236801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.236801 (E_RNA) where: Base-Base interactions energy: -101.879 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.035 local terms energy: -68.323240 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -168.146496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.146496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.146496 (E_RNA) where: Base-Base interactions energy: -102.511 where: short stacking energy: -47.385 Base-Backbone interact. energy: -0.550 local terms energy: -65.085316 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -116.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.840282 (E_RNA) where: Base-Base interactions energy: -63.362 where: short stacking energy: -35.207 Base-Backbone interact. energy: -0.368 local terms energy: -53.109947 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -97.166600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.166600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.166600 (E_RNA) where: Base-Base interactions energy: -32.382 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.023 local terms energy: -64.762030 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.734 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -97.495381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495381 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.177 local terms energy: -62.837075 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -82.035177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.035177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.035177 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -19.311 Base-Backbone interact. energy: -0.172 local terms energy: -51.353016 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -253.249498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.249498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.249498 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -67.012 Base-Backbone interact. energy: 0.280 local terms energy: -91.898575 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -23.586 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -242.148320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.148320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.148320 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.834 local terms energy: -86.645940 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -221.470406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470406 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -55.188 Base-Backbone interact. energy: 0.093 local terms energy: -79.627720 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -13.728 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -227.365195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.365195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.365195 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.305 local terms energy: -78.345444 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -166.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.861483 (E_RNA) where: Base-Base interactions energy: -94.583 where: short stacking energy: -52.597 Base-Backbone interact. energy: 0.358 local terms energy: -72.636590 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -175.609816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.609816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.609816 (E_RNA) where: Base-Base interactions energy: -113.348 where: short stacking energy: -44.722 Base-Backbone interact. energy: -0.076 local terms energy: -62.185840 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -104.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.472871 (E_RNA) where: Base-Base interactions energy: -43.992 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.074 local terms energy: -60.407537 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -9.266 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -108.597396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.597396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.597396 (E_RNA) where: Base-Base interactions energy: -45.584 where: short stacking energy: -33.406 Base-Backbone interact. energy: 0.127 local terms energy: -63.140213 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -117.044904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.044904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.044904 (E_RNA) where: Base-Base interactions energy: -66.966 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.571 local terms energy: -49.508264 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -80.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.964942 (E_RNA) where: Base-Base interactions energy: -28.938 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.807 local terms energy: -51.220573 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -251.367510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.367510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.367510 (E_RNA) where: Base-Base interactions energy: -160.294 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.686 local terms energy: -90.387767 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -254.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.581762 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.534 local terms energy: -86.630196 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -226.072120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.072120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.072120 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.552 local terms energy: -77.310392 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -234.866564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.866564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.866564 (E_RNA) where: Base-Base interactions energy: -161.010 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.415 local terms energy: -73.441548 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -168.561351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.561351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.561351 (E_RNA) where: Base-Base interactions energy: -95.068 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.002 local terms energy: -73.491768 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -204.668279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.668279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668279 (E_RNA) where: Base-Base interactions energy: -139.370 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.186 local terms energy: -65.111797 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -103.861141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.861141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.861141 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.089 local terms energy: -59.568703 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -134.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.222747 (E_RNA) where: Base-Base interactions energy: -83.393 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.318 local terms energy: -50.512342 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -93.387672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.387672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.387672 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -19.119 Base-Backbone interact. energy: -1.484 local terms energy: -62.154364 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -97.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.427987 (E_RNA) where: Base-Base interactions energy: -43.148 where: short stacking energy: -23.704 Base-Backbone interact. energy: 0.188 local terms energy: -54.467573 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -0.083 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -235.340881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.340881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.340881 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -64.003 Base-Backbone interact. energy: -2.456 local terms energy: -85.738697 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -246.052679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.052679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.052679 (E_RNA) where: Base-Base interactions energy: -165.724 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.077 local terms energy: -80.252541 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -237.606539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.606539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.606539 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -71.548 Base-Backbone interact. energy: 0.426 local terms energy: -83.251717 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -218.592051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592051 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.039 local terms energy: -79.151101 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.749 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -214.233136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.233136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.233136 (E_RNA) where: Base-Base interactions energy: -138.139 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.124 local terms energy: -75.969863 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -164.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.406996 (E_RNA) where: Base-Base interactions energy: -100.748 where: short stacking energy: -53.235 Base-Backbone interact. energy: -0.309 local terms energy: -63.349510 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -95.384894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.384894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.384894 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.314 local terms energy: -59.344681 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -95.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506447 (E_RNA) where: Base-Base interactions energy: -34.209 where: short stacking energy: -21.016 Base-Backbone interact. energy: -0.198 local terms energy: -61.099045 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -84.068145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068145 (E_RNA) where: Base-Base interactions energy: -27.306 where: short stacking energy: -25.313 Base-Backbone interact. energy: -0.428 local terms energy: -56.334046 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: 3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -72.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.513383 (E_RNA) where: Base-Base interactions energy: -21.705 where: short stacking energy: -14.172 Base-Backbone interact. energy: -0.105 local terms energy: -50.703881 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -235.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.557114 (E_RNA) where: Base-Base interactions energy: -151.250 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.215 local terms energy: -84.091758 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -243.004861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.004861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.004861 (E_RNA) where: Base-Base interactions energy: -157.412 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.758 local terms energy: -84.834674 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -244.546922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.546922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.546922 (E_RNA) where: Base-Base interactions energy: -164.817 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.116 local terms energy: -79.614196 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -216.299343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.299343 (E_RNA) where: Base-Base interactions energy: -134.759 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.016 local terms energy: -81.524854 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -208.539686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.539686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.539686 (E_RNA) where: Base-Base interactions energy: -134.901 where: short stacking energy: -50.851 Base-Backbone interact. energy: 0.961 local terms energy: -74.599148 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -14.133 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -160.673156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.673156 (E_RNA) where: Base-Base interactions energy: -100.842 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.047 local terms energy: -59.784356 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -95.740855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.740855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.740855 (E_RNA) where: Base-Base interactions energy: -33.986 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.059 local terms energy: -61.695363 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -108.124609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.124609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.124609 (E_RNA) where: Base-Base interactions energy: -46.182 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.295 local terms energy: -61.646966 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -85.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.183658 (E_RNA) where: Base-Base interactions energy: -24.100 where: short stacking energy: -12.025 Base-Backbone interact. energy: -0.004 local terms energy: -61.079839 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -89.801787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.801787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.801787 (E_RNA) where: Base-Base interactions energy: -26.576 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.523 local terms energy: -62.702820 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.702 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -242.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761587 (E_RNA) where: Base-Base interactions energy: -163.151 where: short stacking energy: -66.439 Base-Backbone interact. energy: -1.536 local terms energy: -78.074230 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -232.476966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.476966 (E_RNA) where: Base-Base interactions energy: -148.493 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.209 local terms energy: -83.775313 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -229.140978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.140978 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -63.673 Base-Backbone interact. energy: 1.168 local terms energy: -80.714316 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.741 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -228.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.462233 (E_RNA) where: Base-Base interactions energy: -152.208 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.183 local terms energy: -76.070726 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -207.239812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.239812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.239812 (E_RNA) where: Base-Base interactions energy: -132.461 where: short stacking energy: -55.227 Base-Backbone interact. energy: -0.392 local terms energy: -74.386851 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -167.330435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.330435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.330435 (E_RNA) where: Base-Base interactions energy: -94.993 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.179 local terms energy: -72.158808 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -110.594990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.594990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.594990 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -25.528 Base-Backbone interact. energy: -0.922 local terms energy: -57.944647 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -7.100 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -130.162712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.162712 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -33.095 Base-Backbone interact. energy: 0.403 local terms energy: -58.687548 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -98.239868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.239868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.239868 (E_RNA) where: Base-Base interactions energy: -35.952 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.125 local terms energy: -62.162501 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -96.800982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800982 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.190 local terms energy: -59.371636 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -8.177 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -244.767497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.767497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.767497 (E_RNA) where: Base-Base interactions energy: -161.419 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.101 local terms energy: -83.247769 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -232.051624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051624 (E_RNA) where: Base-Base interactions energy: -150.697 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.081 local terms energy: -81.273201 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -235.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.446699 (E_RNA) where: Base-Base interactions energy: -151.278 where: short stacking energy: -55.712 Base-Backbone interact. energy: -1.838 local terms energy: -82.330631 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -228.846531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.846531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846531 (E_RNA) where: Base-Base interactions energy: -150.004 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.175 local terms energy: -78.666973 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -6.082 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -220.878784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.878784 (E_RNA) where: Base-Base interactions energy: -143.931 where: short stacking energy: -59.694 Base-Backbone interact. energy: -0.199 local terms energy: -76.748468 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -154.530125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.530125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.530125 (E_RNA) where: Base-Base interactions energy: -83.308 where: short stacking energy: -46.382 Base-Backbone interact. energy: -0.056 local terms energy: -71.166148 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -102.344380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.344380 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -37.738 Base-Backbone interact. energy: -0.006 local terms energy: -64.600183 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -142.654212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.654212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.654212 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -39.879 Base-Backbone interact. energy: 0.127 local terms energy: -63.625269 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -87.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.591506 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -36.437 Base-Backbone interact. energy: 0.633 local terms energy: -51.754841 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -84.208843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.208843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.208843 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.147 local terms energy: -54.732015 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -241.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.904963 (E_RNA) where: Base-Base interactions energy: -161.033 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.461 local terms energy: -80.411163 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -15.826 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: 262 Temperature: 0.950000 Total energy: -252.262041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.262041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.262041 (E_RNA) where: Base-Base interactions energy: -167.496 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.863 local terms energy: -83.903291 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -224.902780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.902780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.902780 (E_RNA) where: Base-Base interactions energy: -150.840 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.010 local terms energy: -74.052889 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -229.825711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.825711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.825711 (E_RNA) where: Base-Base interactions energy: -149.844 where: short stacking energy: -63.239 Base-Backbone interact. energy: -0.010 local terms energy: -79.971763 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -233.221138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.221138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.221138 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -64.276 Base-Backbone interact. energy: 0.013 local terms energy: -77.508307 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -164.494933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.494933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.494933 (E_RNA) where: Base-Base interactions energy: -91.631 where: short stacking energy: -30.330 Base-Backbone interact. energy: -0.291 local terms energy: -72.573619 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -9.455 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -153.912691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.912691 (E_RNA) where: Base-Base interactions energy: -85.821 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.804 local terms energy: -67.287730 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -103.746511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.746511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.746511 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -30.146 Base-Backbone interact. energy: 0.442 local terms energy: -56.968653 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -94.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401770 (E_RNA) where: Base-Base interactions energy: -45.150 where: short stacking energy: -24.223 Base-Backbone interact. energy: 0.124 local terms energy: -49.375993 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -82.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.474172 (E_RNA) where: Base-Base interactions energy: -20.450 where: short stacking energy: -17.945 Base-Backbone interact. energy: -0.487 local terms energy: -61.537408 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -243.760610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.760610 (E_RNA) where: Base-Base interactions energy: -157.020 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.187 local terms energy: -86.553889 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -232.025141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.025141 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.269 local terms energy: -73.830881 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -232.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.270552 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -63.845 Base-Backbone interact. energy: 0.594 local terms energy: -75.802259 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -17.563 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -218.578777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578777 (E_RNA) where: Base-Base interactions energy: -143.515 where: short stacking energy: -63.360 Base-Backbone interact. energy: -1.065 local terms energy: -73.998929 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -17.287 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -217.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.133121 (E_RNA) where: Base-Base interactions energy: -145.554 where: short stacking energy: -55.126 Base-Backbone interact. energy: 1.691 local terms energy: -73.269948 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -161.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.561086 (E_RNA) where: Base-Base interactions energy: -94.084 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.299 local terms energy: -67.178782 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.074 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -144.915859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.915859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.915859 (E_RNA) where: Base-Base interactions energy: -76.112 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.275 local terms energy: -68.529407 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -89.006944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.006944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.006944 (E_RNA) where: Base-Base interactions energy: -36.743 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.072 local terms energy: -52.192398 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -95.989107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.989107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.989107 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.283 local terms energy: -56.930364 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -87.761034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.761034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.761034 (E_RNA) where: Base-Base interactions energy: -25.544 where: short stacking energy: -19.578 Base-Backbone interact. energy: -0.212 local terms energy: -62.005020 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -249.195317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.195317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.195317 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -64.113 Base-Backbone interact. energy: -0.221 local terms energy: -82.041138 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -235.948597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.948597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.948597 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.156 local terms energy: -72.363282 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -17.883 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -219.545942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545942 (E_RNA) where: Base-Base interactions energy: -143.807 where: short stacking energy: -55.260 Base-Backbone interact. energy: 1.524 local terms energy: -77.263784 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -220.909149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909149 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.085 local terms energy: -74.887863 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -16.129 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -205.427956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.427956 (E_RNA) where: Base-Base interactions energy: -134.326 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.213 local terms energy: -70.889145 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -11.515 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -166.815575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.815575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.815575 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.022 local terms energy: -66.239129 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -10.904 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -141.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.397122 (E_RNA) where: Base-Base interactions energy: -74.951 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.177 local terms energy: -66.268468 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -137.132817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.132817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.132817 (E_RNA) where: Base-Base interactions energy: -79.566 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.585 local terms energy: -56.982250 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -106.192785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.192785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.192785 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.047 local terms energy: -65.718535 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -83.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.200152 (E_RNA) where: Base-Base interactions energy: -27.330 where: short stacking energy: -24.714 Base-Backbone interact. energy: -0.327 local terms energy: -55.542676 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -243.662596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662596 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.216 local terms energy: -82.519691 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -15.800 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -239.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139678 (E_RNA) where: Base-Base interactions energy: -157.392 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.042 local terms energy: -81.705449 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -230.898258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.898258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.898258 (E_RNA) where: Base-Base interactions energy: -150.011 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.588 local terms energy: -80.299459 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.564 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -232.069334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.069334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.069334 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.322 local terms energy: -73.378705 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -19.300 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -205.416572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.416572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.416572 (E_RNA) where: Base-Base interactions energy: -132.798 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.225 local terms energy: -72.393395 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -145.874488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.874488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.874488 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -41.837 Base-Backbone interact. energy: -0.335 local terms energy: -66.987652 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -149.344038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.344038 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.382 local terms energy: -61.299478 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -5.068 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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -92.927487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.927487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.927487 (E_RNA) where: Base-Base interactions energy: -32.337 where: short stacking energy: -24.156 Base-Backbone interact. energy: 0.357 local terms energy: -60.947855 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -153.750520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.750520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.750520 (E_RNA) where: Base-Base interactions energy: -88.443 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.164 local terms energy: -65.144231 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -8.480 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -93.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.530068 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -30.848 Base-Backbone interact. energy: -0.512 local terms energy: -55.929991 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: 3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -232.802533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802533 (E_RNA) where: Base-Base interactions energy: -149.220 where: short stacking energy: -62.980 Base-Backbone interact. energy: 0.044 local terms energy: -83.626800 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -18.679 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -238.024381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.024381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024381 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.605 local terms energy: -80.744892 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -19.271 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: 266 Temperature: 1.000000 Total energy: -239.069519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.069519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.069519 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.033 local terms energy: -82.484883 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -221.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.593341 (E_RNA) where: Base-Base interactions energy: -147.304 where: short stacking energy: -59.985 Base-Backbone interact. energy: 0.892 local terms energy: -75.182167 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -229.840486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.840486 (E_RNA) where: Base-Base interactions energy: -144.815 where: short stacking energy: -60.055 Base-Backbone interact. energy: -1.042 local terms energy: -83.983891 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -15.066 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -156.066240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.066240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.066240 (E_RNA) where: Base-Base interactions energy: -82.805 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.162 local terms energy: -73.098711 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -166.945582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.945582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.945582 (E_RNA) where: Base-Base interactions energy: -106.021 where: short stacking energy: -47.591 Base-Backbone interact. energy: -0.258 local terms energy: -60.665873 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -89.635898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.635898 (E_RNA) where: Base-Base interactions energy: -24.776 where: short stacking energy: -21.195 Base-Backbone interact. energy: -0.382 local terms energy: -64.477543 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -6.206 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -149.165417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.165417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.165417 (E_RNA) where: Base-Base interactions energy: -82.856 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.040 local terms energy: -66.269460 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -14.636 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -91.402408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.402408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.402408 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -21.299 Base-Backbone interact. energy: 1.576 local terms energy: -56.841803 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -233.830068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.830068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.830068 (E_RNA) where: Base-Base interactions energy: -155.433 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.102 local terms energy: -78.294893 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.442 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -234.330575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.330575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.330575 (E_RNA) where: Base-Base interactions energy: -152.360 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.143 local terms energy: -81.827388 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.804 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -235.968131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.968131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.968131 (E_RNA) where: Base-Base interactions energy: -161.184 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.231 local terms energy: -74.553069 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -13.088 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -231.276393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.276393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.276393 (E_RNA) where: Base-Base interactions energy: -154.251 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.424 local terms energy: -76.602247 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -14.715 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -216.590142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.590142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.590142 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.928 local terms energy: -73.057787 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -12.694 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -158.119559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.119559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.119559 (E_RNA) where: Base-Base interactions energy: -92.868 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.131 local terms energy: -65.120954 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -155.913509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.913509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.913509 (E_RNA) where: Base-Base interactions energy: -90.051 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.101 local terms energy: -65.760987 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.231 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -152.024986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.024986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.024986 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.539 local terms energy: -65.255352 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -84.501974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.501974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.501974 (E_RNA) where: Base-Base interactions energy: -27.193 where: short stacking energy: -23.201 Base-Backbone interact. energy: 1.707 local terms energy: -59.015782 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -0.030 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -81.984254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.984254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.984254 (E_RNA) where: Base-Base interactions energy: -31.185 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.036 local terms energy: -50.763395 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.264 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -242.731023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731023 (E_RNA) where: Base-Base interactions energy: -156.363 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.008 local terms energy: -86.360110 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -232.613254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.613254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.613254 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.072 local terms energy: -80.532370 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -13.429 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -229.612426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.612426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.612426 (E_RNA) where: Base-Base interactions energy: -155.084 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.593 local terms energy: -73.936050 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -23.715 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -224.275412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.275412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.275412 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.015 local terms energy: -74.423122 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.583 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -216.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641974 (E_RNA) where: Base-Base interactions energy: -136.714 where: short stacking energy: -53.540 Base-Backbone interact. energy: 1.556 local terms energy: -81.484604 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -154.907809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.907809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.907809 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.297 local terms energy: -71.428854 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -9.035 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -153.646722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646722 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -47.246 Base-Backbone interact. energy: -0.061 local terms energy: -63.186769 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -5.998 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -128.594287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594287 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -33.772 Base-Backbone interact. energy: 0.025 local terms energy: -54.917335 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -95.745456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.745456 (E_RNA) where: Base-Base interactions energy: -29.744 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.005 local terms energy: -65.996021 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -80.321377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.321377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.321377 (E_RNA) where: Base-Base interactions energy: -31.247 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.143 local terms energy: -48.931573 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -2.068 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -241.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.932084 (E_RNA) where: Base-Base interactions energy: -158.810 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.829 local terms energy: -82.293309 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -19.707 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -250.210646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.210646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.210646 (E_RNA) where: Base-Base interactions energy: -160.893 where: short stacking energy: -71.745 Base-Backbone interact. energy: -1.062 local terms energy: -88.255851 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -246.037569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.037569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037569 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.865 local terms energy: -80.254204 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.182 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -211.570825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.570825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.570825 (E_RNA) where: Base-Base interactions energy: -131.084 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.211 local terms energy: -80.275705 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -213.166532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.166532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.166532 (E_RNA) where: Base-Base interactions energy: -146.798 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.101 local terms energy: -66.266862 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -152.007213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.007213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.007213 (E_RNA) where: Base-Base interactions energy: -78.962 where: short stacking energy: -40.010 Base-Backbone interact. energy: -0.061 local terms energy: -72.983848 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -145.295509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.295509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295509 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.232 local terms energy: -55.773304 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -3.543 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -90.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648047 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -21.523 Base-Backbone interact. energy: -0.371 local terms energy: -48.929438 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -84.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.046677 (E_RNA) where: Base-Base interactions energy: -24.176 where: short stacking energy: -19.709 Base-Backbone interact. energy: -0.410 local terms energy: -59.460995 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -83.885335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.885335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.885335 (E_RNA) where: Base-Base interactions energy: -25.310 where: short stacking energy: -24.211 Base-Backbone interact. energy: -1.196 local terms energy: -57.379450 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -235.593612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593612 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -63.177 Base-Backbone interact. energy: 0.315 local terms energy: -76.157146 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -16.331 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -233.368766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.368766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.368766 (E_RNA) where: Base-Base interactions energy: -152.171 where: short stacking energy: -64.078 Base-Backbone interact. energy: -0.012 local terms energy: -81.185979 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -243.044098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.044098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.044098 (E_RNA) where: Base-Base interactions energy: -159.453 where: short stacking energy: -60.111 Base-Backbone interact. energy: -0.517 local terms energy: -83.074504 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -18.808 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -219.628072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.628072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.628072 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -56.512 Base-Backbone interact. energy: -1.120 local terms energy: -84.279997 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -212.606559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.606559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.606559 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.072 local terms energy: -65.831955 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -12.942 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: 270 Temperature: 1.150000 Total energy: -148.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271757 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.359 local terms energy: -59.209629 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -147.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.239776 (E_RNA) where: Base-Base interactions energy: -89.086 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.108 local terms energy: -58.045941 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -90.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.308767 (E_RNA) where: Base-Base interactions energy: -32.288 where: short stacking energy: -32.288 Base-Backbone interact. energy: -0.212 local terms energy: -57.808799 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: 0.597 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -83.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.126958 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.015 local terms energy: -53.741230 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -85.111389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.111389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.111389 (E_RNA) where: Base-Base interactions energy: -24.552 where: short stacking energy: -19.847 Base-Backbone interact. energy: -0.215 local terms energy: -60.344396 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -239.859177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.859177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.859177 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.186 local terms energy: -82.404997 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -19.756 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -225.250537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.250537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.250537 (E_RNA) where: Base-Base interactions energy: -147.718 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.167 local terms energy: -77.364784 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -17.189 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -229.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403212 (E_RNA) where: Base-Base interactions energy: -144.246 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.435 local terms energy: -84.721368 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -19.779 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -221.657992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.657992 (E_RNA) where: Base-Base interactions energy: -149.202 where: short stacking energy: -63.534 Base-Backbone interact. energy: 1.156 local terms energy: -73.611891 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -14.162 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -205.335711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335711 (E_RNA) where: Base-Base interactions energy: -140.644 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.003 local terms energy: -64.688262 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -9.293 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -172.390142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.390142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.390142 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.610 local terms energy: -76.436542 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -133.189100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.189100 (E_RNA) where: Base-Base interactions energy: -72.422 where: short stacking energy: -28.800 Base-Backbone interact. energy: -0.231 local terms energy: -60.536662 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.256 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -88.291774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291774 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.308 local terms energy: -59.413710 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -8.672 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: 271 Temperature: 1.300000 Total energy: -92.821828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.821828 (E_RNA) where: Base-Base interactions energy: -26.266 where: short stacking energy: -21.389 Base-Backbone interact. energy: -0.470 local terms energy: -66.085615 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -4.995 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -75.794209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.794209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.794209 (E_RNA) where: Base-Base interactions energy: -18.960 where: short stacking energy: -18.960 Base-Backbone interact. energy: -0.711 local terms energy: -56.123372 where: bonds (distance) C4'-P energy: -7.918 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -243.848807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848807 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -64.183 Base-Backbone interact. energy: -1.157 local terms energy: -81.964991 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -18.341 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -231.268247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.268247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268247 (E_RNA) where: Base-Base interactions energy: -148.181 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.364 local terms energy: -82.723031 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -233.366017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.366017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.366017 (E_RNA) where: Base-Base interactions energy: -149.656 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.104 local terms energy: -83.606601 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -227.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.196992 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -57.417 Base-Backbone interact. energy: -1.157 local terms energy: -77.578229 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -176.966137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.966137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.966137 (E_RNA) where: Base-Base interactions energy: -108.975 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.280 local terms energy: -67.711230 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -215.394858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.394858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.394858 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -57.316 Base-Backbone interact. energy: -0.119 local terms energy: -76.077444 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -95.287716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.287716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287716 (E_RNA) where: Base-Base interactions energy: -30.958 where: short stacking energy: -24.070 Base-Backbone interact. energy: -0.165 local terms energy: -64.164485 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -128.845314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.845314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.845314 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -35.103 Base-Backbone interact. energy: 0.622 local terms energy: -63.647323 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.300 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -98.085626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.085626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085626 (E_RNA) where: Base-Base interactions energy: -50.663 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.151 local terms energy: -47.271703 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -3.165 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -80.701876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.701876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.701876 (E_RNA) where: Base-Base interactions energy: -26.436 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.277 local terms energy: -53.989166 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -246.574840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.574840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.574840 (E_RNA) where: Base-Base interactions energy: -164.028 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.406 local terms energy: -82.140810 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -19.121 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -231.010252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.010252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.010252 (E_RNA) where: Base-Base interactions energy: -148.710 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.046 local terms energy: -82.345979 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -219.043936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.043936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.043936 (E_RNA) where: Base-Base interactions energy: -140.695 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.106 local terms energy: -78.243092 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -225.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.190442 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -53.078 Base-Backbone interact. energy: -0.282 local terms energy: -82.117354 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -149.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.140364 (E_RNA) where: Base-Base interactions energy: -81.258 where: short stacking energy: -38.555 Base-Backbone interact. energy: 0.353 local terms energy: -68.235277 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -199.844319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.844319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.844319 (E_RNA) where: Base-Base interactions energy: -134.483 where: short stacking energy: -49.389 Base-Backbone interact. energy: -0.172 local terms energy: -65.189087 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -99.096981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096981 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.149 local terms energy: -64.837490 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -91.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.018202 (E_RNA) where: Base-Base interactions energy: -29.027 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.171 local terms energy: -61.821143 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -83.794601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.794601 (E_RNA) where: Base-Base interactions energy: -20.969 where: short stacking energy: -20.969 Base-Backbone interact. energy: -0.730 local terms energy: -62.095864 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -77.437010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.437010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.437010 (E_RNA) where: Base-Base interactions energy: -29.266 where: short stacking energy: -20.813 Base-Backbone interact. energy: -0.335 local terms energy: -47.835399 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -254.143834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.143834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.143834 (E_RNA) where: Base-Base interactions energy: -168.299 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.132 local terms energy: -85.712269 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -228.237176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237176 (E_RNA) where: Base-Base interactions energy: -154.655 where: short stacking energy: -60.636 Base-Backbone interact. energy: -1.571 local terms energy: -72.011867 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -225.405164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.405164 (E_RNA) where: Base-Base interactions energy: -141.355 where: short stacking energy: -56.540 Base-Backbone interact. energy: 0.327 local terms energy: -84.376944 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -18.599 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -228.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.923082 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -58.991 Base-Backbone interact. energy: -0.038 local terms energy: -83.100530 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -212.461181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461181 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.196 local terms energy: -70.790625 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -155.810021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.810021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.810021 (E_RNA) where: Base-Base interactions energy: -81.349 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.151 local terms energy: -74.309615 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -8.632 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -96.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.517261 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -32.873 Base-Backbone interact. energy: 0.510 local terms energy: -61.914999 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.208 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -85.075799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.075799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.075799 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.063 local terms energy: -54.509615 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -6.001 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -85.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.949609 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -34.319 Base-Backbone interact. energy: 1.695 local terms energy: -53.325550 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -10.154 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -88.331107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.331107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331107 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -11.266 Base-Backbone interact. energy: 0.150 local terms energy: -53.393937 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -239.144500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.144500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.144500 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.315 local terms energy: -84.501754 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -218.931669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.931669 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.056 local terms energy: -75.655712 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -225.633014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.633014 (E_RNA) where: Base-Base interactions energy: -139.794 where: short stacking energy: -57.557 Base-Backbone interact. energy: -1.202 local terms energy: -84.637274 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -211.573946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.573946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.573946 (E_RNA) where: Base-Base interactions energy: -139.127 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.451 local terms energy: -71.996174 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -15.091 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: 275 Temperature: 1.100000 Total energy: -218.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.899561 (E_RNA) where: Base-Base interactions energy: -140.882 where: short stacking energy: -63.449 Base-Backbone interact. energy: 2.634 local terms energy: -80.651005 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -184.000344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.000344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.000344 (E_RNA) where: Base-Base interactions energy: -107.369 where: short stacking energy: -49.536 Base-Backbone interact. energy: 0.286 local terms energy: -76.917343 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -96.833124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833124 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.154 local terms energy: -59.829101 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -0.514 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -89.049768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.049768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.049768 (E_RNA) where: Base-Base interactions energy: -31.155 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.475 local terms energy: -57.419021 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -88.239881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.239881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.239881 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -25.262 Base-Backbone interact. energy: -0.706 local terms energy: -58.141113 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -5.905 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.446501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.446501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.446501 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -21.267 Base-Backbone interact. energy: 1.983 local terms energy: -50.692292 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -244.964124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964124 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -70.189 Base-Backbone interact. energy: 0.246 local terms energy: -86.950424 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -10.288 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -234.846954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.846954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.846954 (E_RNA) where: Base-Base interactions energy: -152.586 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.073 local terms energy: -82.188758 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -222.764517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.764517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.764517 (E_RNA) where: Base-Base interactions energy: -149.657 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.058 local terms energy: -73.049488 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -222.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.314567 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.099 local terms energy: -75.551931 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -12.503 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -228.432297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432297 (E_RNA) where: Base-Base interactions energy: -150.081 where: short stacking energy: -67.885 Base-Backbone interact. energy: -1.401 local terms energy: -76.950055 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -17.648 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -198.511566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.511566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.511566 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.069 local terms energy: -78.685160 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -15.848 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -100.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.678610 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.031 local terms energy: -68.466631 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.906 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: 276 Temperature: 1.250000 Total energy: -93.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.866404 (E_RNA) where: Base-Base interactions energy: -32.083 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.088 local terms energy: -61.695095 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -85.417299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.417299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.417299 (E_RNA) where: Base-Base interactions energy: -29.638 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.158 local terms energy: -55.621578 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -6.511 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -91.811553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.811553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.811553 (E_RNA) where: Base-Base interactions energy: -37.795 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.261 local terms energy: -53.755105 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.502 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -247.941173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941173 (E_RNA) where: Base-Base interactions energy: -164.313 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.845 local terms energy: -82.783773 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.180 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -226.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.444692 (E_RNA) where: Base-Base interactions energy: -145.875 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.926 local terms energy: -79.644300 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -242.956463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.956463 (E_RNA) where: Base-Base interactions energy: -162.640 where: short stacking energy: -57.579 Base-Backbone interact. energy: -0.420 local terms energy: -79.896737 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -219.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.887796 (E_RNA) where: Base-Base interactions energy: -144.550 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.662 local terms energy: -74.675858 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -217.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.140296 (E_RNA) where: Base-Base interactions energy: -141.595 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.038 local terms energy: -75.507967 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -199.207647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207647 (E_RNA) where: Base-Base interactions energy: -112.940 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.053 local terms energy: -86.214890 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -92.132554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132554 (E_RNA) where: Base-Base interactions energy: -24.369 where: short stacking energy: -24.146 Base-Backbone interact. energy: 0.159 local terms energy: -67.923411 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -93.837686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.837686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.837686 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.685 local terms energy: -61.430620 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -82.380596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.380596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.380596 (E_RNA) where: Base-Base interactions energy: -39.875 where: short stacking energy: -17.826 Base-Backbone interact. energy: -0.521 local terms energy: -41.984583 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -5.609 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -79.737307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.737307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.737307 (E_RNA) where: Base-Base interactions energy: -23.224 where: short stacking energy: -16.970 Base-Backbone interact. energy: -0.232 local terms energy: -56.281785 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -0.980 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -233.514508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514508 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -62.899 Base-Backbone interact. energy: -1.055 local terms energy: -77.680333 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -243.433688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433688 (E_RNA) where: Base-Base interactions energy: -156.581 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.179 local terms energy: -86.673546 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -242.477272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.477272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.477272 (E_RNA) where: Base-Base interactions energy: -159.672 where: short stacking energy: -66.339 Base-Backbone interact. energy: 0.288 local terms energy: -83.092876 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -216.722166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.722166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.722166 (E_RNA) where: Base-Base interactions energy: -140.421 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.134 local terms energy: -76.166976 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -211.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795324 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -66.002 Base-Backbone interact. energy: -0.720 local terms energy: -84.165957 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.051 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -206.175802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175802 (E_RNA) where: Base-Base interactions energy: -129.628 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.119 local terms energy: -76.428455 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -89.259487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.259487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.259487 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.157 local terms energy: -56.118488 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -8.987 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -91.437520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.437520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.437520 (E_RNA) where: Base-Base interactions energy: -33.184 where: short stacking energy: -30.268 Base-Backbone interact. energy: -0.054 local terms energy: -58.199480 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -89.407551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407551 (E_RNA) where: Base-Base interactions energy: -32.809 where: short stacking energy: -16.595 Base-Backbone interact. energy: -0.234 local terms energy: -56.364856 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -1.695 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: 278 Temperature: 1.350000 Total energy: -88.350728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.350728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.350728 (E_RNA) where: Base-Base interactions energy: -22.810 where: short stacking energy: -22.810 Base-Backbone interact. energy: 0.209 local terms energy: -65.749490 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -226.870815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870815 (E_RNA) where: Base-Base interactions energy: -144.063 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.210 local terms energy: -82.598382 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -17.941 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -248.344763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.344763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.344763 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.191 local terms energy: -92.353163 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -229.823854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823854 (E_RNA) where: Base-Base interactions energy: -152.128 where: short stacking energy: -61.012 Base-Backbone interact. energy: 0.617 local terms energy: -78.312965 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -202.652354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.652354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652354 (E_RNA) where: Base-Base interactions energy: -124.142 where: short stacking energy: -58.065 Base-Backbone interact. energy: -1.118 local terms energy: -77.392306 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -209.529119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529119 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.202 local terms energy: -67.220709 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: 0.158 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -204.994094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994094 (E_RNA) where: Base-Base interactions energy: -144.584 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.204 local terms energy: -60.206232 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -13.984 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -102.215176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.215176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.215176 (E_RNA) where: Base-Base interactions energy: -34.828 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.442 local terms energy: -66.944743 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.707 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -93.092553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.092553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.092553 (E_RNA) where: Base-Base interactions energy: -32.113 where: short stacking energy: -31.787 Base-Backbone interact. energy: -0.248 local terms energy: -60.731818 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -83.079424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079424 (E_RNA) where: Base-Base interactions energy: -31.124 where: short stacking energy: -22.170 Base-Backbone interact. energy: -1.009 local terms energy: -50.946383 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -84.184063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.184063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.184063 (E_RNA) where: Base-Base interactions energy: -27.591 where: short stacking energy: -22.280 Base-Backbone interact. energy: -0.237 local terms energy: -56.355670 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -253.431408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.431408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.431408 (E_RNA) where: Base-Base interactions energy: -168.125 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.137 local terms energy: -85.169701 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -19.152 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -225.620077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.620077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.620077 (E_RNA) where: Base-Base interactions energy: -140.555 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.030 local terms energy: -85.035045 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -12.321 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -232.828525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.828525 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.001 local terms energy: -87.433640 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -183.047784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.047784 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.073 local terms energy: -81.265256 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -15.127 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: 280 Temperature: 1.100000 Total energy: -200.978458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.978458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.978458 (E_RNA) where: Base-Base interactions energy: -123.436 where: short stacking energy: -54.099 Base-Backbone interact. energy: -0.205 local terms energy: -77.338072 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -10.369 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -208.964765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.964765 (E_RNA) where: Base-Base interactions energy: -138.900 where: short stacking energy: -46.094 Base-Backbone interact. energy: 2.526 local terms energy: -72.590645 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -12.748 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -108.148103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.148103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148103 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.346 local terms energy: -63.508153 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -84.724134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.724134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.724134 (E_RNA) where: Base-Base interactions energy: -24.489 where: short stacking energy: -20.608 Base-Backbone interact. energy: 0.529 local terms energy: -60.764262 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.701 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -85.728874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728874 (E_RNA) where: Base-Base interactions energy: -31.384 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.551 local terms energy: -53.794350 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -11.824 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -92.701759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.701759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.701759 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.058 local terms energy: -53.325557 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -260.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.557191 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.357 local terms energy: -88.061975 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -250.124774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.124774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.124774 (E_RNA) where: Base-Base interactions energy: -157.559 where: short stacking energy: -64.817 Base-Backbone interact. energy: -1.329 local terms energy: -91.236224 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -227.904065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.904065 (E_RNA) where: Base-Base interactions energy: -147.902 where: short stacking energy: -57.922 Base-Backbone interact. energy: -0.146 local terms energy: -79.855725 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -174.236550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.236550 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.004 local terms energy: -74.292740 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -213.291250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.291250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.291250 (E_RNA) where: Base-Base interactions energy: -134.226 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.512 local terms energy: -78.552943 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -225.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.156026 (E_RNA) where: Base-Base interactions energy: -158.782 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.617 local terms energy: -65.756814 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -100.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.740958 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.254 local terms energy: -57.252868 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -94.048279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.048279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.048279 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.077 local terms energy: -58.342182 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -89.846094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846094 (E_RNA) where: Base-Base interactions energy: -22.895 where: short stacking energy: -23.195 Base-Backbone interact. energy: -0.061 local terms energy: -66.890526 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -8.598 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -85.089309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089309 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -31.758 Base-Backbone interact. energy: -0.231 local terms energy: -52.868319 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -8.918 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -245.384204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.384204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.384204 (E_RNA) where: Base-Base interactions energy: -161.887 where: short stacking energy: -68.867 Base-Backbone interact. energy: 1.046 local terms energy: -84.542900 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -245.499606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.499606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.499606 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -72.541 Base-Backbone interact. energy: -0.107 local terms energy: -81.018576 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -18.341 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -230.457773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.457773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.457773 (E_RNA) where: Base-Base interactions energy: -162.129 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.293 local terms energy: -68.036212 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -174.789196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.789196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.789196 (E_RNA) where: Base-Base interactions energy: -105.693 where: short stacking energy: -46.686 Base-Backbone interact. energy: 1.744 local terms energy: -70.839743 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.436 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -223.298032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.298032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.298032 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -54.567 Base-Backbone interact. energy: 0.560 local terms energy: -77.968743 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.839 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: 282 Temperature: 1.150000 Total energy: -214.559089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559089 (E_RNA) where: Base-Base interactions energy: -141.261 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.518 local terms energy: -72.780310 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.049 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -103.975432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.975432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.975432 (E_RNA) where: Base-Base interactions energy: -44.321 where: short stacking energy: -30.632 Base-Backbone interact. energy: -1.236 local terms energy: -58.417680 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -92.648963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.648963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.648963 (E_RNA) where: Base-Base interactions energy: -33.720 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.185 local terms energy: -58.743487 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -105.215974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215974 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -19.560 Base-Backbone interact. energy: -0.598 local terms energy: -67.970778 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -86.150659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.150659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.150659 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -22.605 Base-Backbone interact. energy: 0.240 local terms energy: -46.480698 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: 4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -237.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.328027 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -61.949 Base-Backbone interact. energy: -1.110 local terms energy: -89.781977 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -239.662535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.662535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.662535 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.666 local terms energy: -79.126165 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -213.995905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.995905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.995905 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -57.207 Base-Backbone interact. energy: 0.273 local terms energy: -70.190128 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -222.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.583227 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.340 local terms energy: -76.811419 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -9.799 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -189.438628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.438628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.438628 (E_RNA) where: Base-Base interactions energy: -115.217 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.018 local terms energy: -74.203451 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.551 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -209.853458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.853458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.853458 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -59.143 Base-Backbone interact. energy: 0.298 local terms energy: -69.469773 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -15.596 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -128.216160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.216160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.216160 (E_RNA) where: Base-Base interactions energy: -67.215 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.021 local terms energy: -60.979808 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -106.407146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.407146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.407146 (E_RNA) where: Base-Base interactions energy: -45.716 where: short stacking energy: -32.242 Base-Backbone interact. energy: 0.771 local terms energy: -61.462130 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -85.016753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.016753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.016753 (E_RNA) where: Base-Base interactions energy: -27.263 where: short stacking energy: -16.077 Base-Backbone interact. energy: -0.664 local terms energy: -57.089851 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -86.517617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.517617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.517617 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -16.375 Base-Backbone interact. energy: -1.123 local terms energy: -49.908127 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: 6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -251.556197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.556197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.556197 (E_RNA) where: Base-Base interactions energy: -161.386 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.272 local terms energy: -89.898299 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -232.700455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.700455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.700455 (E_RNA) where: Base-Base interactions energy: -150.997 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.188 local terms energy: -81.515784 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -219.506065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.506065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.506065 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.266 local terms energy: -76.493622 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.869 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: 284 Temperature: 1.050000 Total energy: -232.506472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.506472 (E_RNA) where: Base-Base interactions energy: -144.504 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.210 local terms energy: -87.791842 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -20.128 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: 284 Temperature: 1.100000 Total energy: -205.881263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.881263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.881263 (E_RNA) where: Base-Base interactions energy: -137.583 where: short stacking energy: -51.431 Base-Backbone interact. energy: 0.839 local terms energy: -69.137583 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -10.018 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -187.138884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.138884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.138884 (E_RNA) where: Base-Base interactions energy: -116.366 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.035 local terms energy: -70.737846 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -13.587 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -159.392971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.392971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.392971 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.473 local terms energy: -68.501807 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -11.055 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -91.497365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497365 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.337 local terms energy: -42.946321 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -6.613 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -95.260298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.260298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.260298 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.034 local terms energy: -53.709683 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.317 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -88.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593209 (E_RNA) where: Base-Base interactions energy: -22.936 where: short stacking energy: -20.703 Base-Backbone interact. energy: -0.111 local terms energy: -65.546176 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -243.648940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.648940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.648940 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -65.539 Base-Backbone interact. energy: 0.034 local terms energy: -83.758187 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -226.547135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547135 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.530 local terms energy: -77.776056 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -15.960 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -236.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.577985 (E_RNA) where: Base-Base interactions energy: -156.039 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.525 local terms energy: -80.013883 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -214.653594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653594 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.130 local terms energy: -75.733730 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -220.265077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265077 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.027 local terms energy: -80.396671 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -179.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.470505 (E_RNA) where: Base-Base interactions energy: -105.654 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.104 local terms energy: -73.712127 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -13.580 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -129.148936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.148936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.148936 (E_RNA) where: Base-Base interactions energy: -82.998 where: short stacking energy: -46.636 Base-Backbone interact. energy: -0.785 local terms energy: -45.365461 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -92.149163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149163 (E_RNA) where: Base-Base interactions energy: -33.550 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.142 local terms energy: -58.457709 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.704 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: 285 Temperature: 1.300000 Total energy: -92.888394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.888394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.888394 (E_RNA) where: Base-Base interactions energy: -31.116 where: short stacking energy: -18.754 Base-Backbone interact. energy: 0.443 local terms energy: -62.214980 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -2.060 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -92.133609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.133609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.133609 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -26.508 Base-Backbone interact. energy: 0.040 local terms energy: -53.658755 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -231.285434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.285434 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -59.049 Base-Backbone interact. energy: -0.054 local terms energy: -82.563524 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -14.850 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -247.068380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.068380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.068380 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.174 local terms energy: -84.656582 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -216.829725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.829725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829725 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.661 local terms energy: -66.330006 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.332 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -226.546639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.546639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.546639 (E_RNA) where: Base-Base interactions energy: -143.494 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.140 local terms energy: -82.913129 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -217.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.175425 (E_RNA) where: Base-Base interactions energy: -143.200 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.344 local terms energy: -73.631743 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -170.616001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.616001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.616001 (E_RNA) where: Base-Base interactions energy: -103.774 where: short stacking energy: -50.349 Base-Backbone interact. energy: 0.864 local terms energy: -67.706276 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -10.521 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -92.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351589 (E_RNA) where: Base-Base interactions energy: -35.941 where: short stacking energy: -35.941 Base-Backbone interact. energy: 0.659 local terms energy: -57.069331 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -95.354562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.354562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.354562 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.093 local terms energy: -63.442881 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -2.001 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -91.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.945902 (E_RNA) where: Base-Base interactions energy: -34.695 where: short stacking energy: -21.193 Base-Backbone interact. energy: 0.068 local terms energy: -57.319327 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.863 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -83.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.630957 (E_RNA) where: Base-Base interactions energy: -28.842 where: short stacking energy: -18.518 Base-Backbone interact. energy: -0.008 local terms energy: -54.780320 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -239.130955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.130955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.130955 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.916 local terms energy: -85.236102 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -246.911127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.911127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.911127 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -46.978 Base-Backbone interact. energy: 0.085 local terms energy: -78.996274 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -216.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783331 (E_RNA) where: Base-Base interactions energy: -144.574 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.080 local terms energy: -72.129332 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -11.890 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -229.876688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876688 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.022 local terms energy: -78.151581 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -6.879 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -227.030479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030479 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.423 local terms energy: -71.579416 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -17.829 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: 287 Temperature: 1.150000 Total energy: -163.555261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.555261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.555261 (E_RNA) where: Base-Base interactions energy: -92.698 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.314 local terms energy: -70.543688 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -97.771292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.771292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.771292 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.269 local terms energy: -62.553429 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -102.959464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.959464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.959464 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -27.791 Base-Backbone interact. energy: -1.862 local terms energy: -63.461975 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -106.254941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.254941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.254941 (E_RNA) where: Base-Base interactions energy: -58.187 where: short stacking energy: -21.514 Base-Backbone interact. energy: 4.787 local terms energy: -52.855336 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -5.450 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -78.497488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.497488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.497488 (E_RNA) where: Base-Base interactions energy: -24.002 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.392 local terms energy: -54.103562 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -241.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.574485 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.451 local terms energy: -86.967210 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -19.315 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -232.199199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199199 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.070 local terms energy: -80.716230 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -13.246 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -217.286681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.286681 (E_RNA) where: Base-Base interactions energy: -141.407 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.017 local terms energy: -75.862139 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.311 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: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -210.655307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.655307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.655307 (E_RNA) where: Base-Base interactions energy: -136.016 where: short stacking energy: -47.987 Base-Backbone interact. energy: 0.021 local terms energy: -74.660910 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -224.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706249 (E_RNA) where: Base-Base interactions energy: -143.891 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.078 local terms energy: -80.737218 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -19.431 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -191.346090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346090 (E_RNA) where: Base-Base interactions energy: -111.287 where: short stacking energy: -56.699 Base-Backbone interact. energy: 0.301 local terms energy: -80.360482 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -94.684493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684493 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -34.446 Base-Backbone interact. energy: 0.028 local terms energy: -60.266589 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -115.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.630027 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.091 local terms energy: -61.580264 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -78.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.757295 (E_RNA) where: Base-Base interactions energy: -20.462 where: short stacking energy: -20.462 Base-Backbone interact. energy: -0.076 local terms energy: -58.218911 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -80.870261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.870261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.870261 (E_RNA) where: Base-Base interactions energy: -23.010 where: short stacking energy: -13.372 Base-Backbone interact. energy: -0.954 local terms energy: -56.906143 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: 4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -238.861164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.861164 (E_RNA) where: Base-Base interactions energy: -163.087 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.553 local terms energy: -75.221249 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -225.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.701399 (E_RNA) where: Base-Base interactions energy: -143.282 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.337 local terms energy: -82.082587 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -220.845168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845168 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.056 local terms energy: -69.574567 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -223.674243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.674243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.674243 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.143 local terms energy: -68.533714 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -207.620382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.620382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620382 (E_RNA) where: Base-Base interactions energy: -138.323 where: short stacking energy: -52.631 Base-Backbone interact. energy: -0.256 local terms energy: -69.041462 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -172.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.063771 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.597 local terms energy: -69.845810 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -7.275 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -102.681513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.681513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.681513 (E_RNA) where: Base-Base interactions energy: -42.766 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.927 local terms energy: -58.988223 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -89.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.020324 (E_RNA) where: Base-Base interactions energy: -35.222 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.149 local terms energy: -53.649009 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.059 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -86.922684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.922684 (E_RNA) where: Base-Base interactions energy: -25.126 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.076 local terms energy: -61.720817 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -91.851158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.851158 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -28.739 Base-Backbone interact. energy: 5.149 local terms energy: -55.196568 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -239.819401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.819401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.819401 (E_RNA) where: Base-Base interactions energy: -152.854 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.216 local terms energy: -86.748671 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -235.738663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.738663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.738663 (E_RNA) where: Base-Base interactions energy: -154.217 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.299 local terms energy: -81.222642 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -13.224 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -229.254713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254713 (E_RNA) where: Base-Base interactions energy: -148.384 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.043 local terms energy: -80.827912 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.829 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -214.731939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.731939 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.012 local terms energy: -74.203331 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -217.672989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.672989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.672989 (E_RNA) where: Base-Base interactions energy: -133.897 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.029 local terms energy: -83.747281 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -153.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.936206 (E_RNA) where: Base-Base interactions energy: -89.034 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.094 local terms energy: -64.808805 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -11.061 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -103.709729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.709729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.709729 (E_RNA) where: Base-Base interactions energy: -41.601 where: short stacking energy: -32.791 Base-Backbone interact. energy: 1.800 local terms energy: -63.908299 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -4.717 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -94.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484976 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.038 local terms energy: -63.865001 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -10.101 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: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -90.589159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589159 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.404 local terms energy: -49.776465 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -92.066205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.066205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.066205 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.133 local terms energy: -55.936099 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -5.029 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -239.293370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.293370 (E_RNA) where: Base-Base interactions energy: -163.517 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.352 local terms energy: -75.424014 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -239.002822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.002822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.002822 (E_RNA) where: Base-Base interactions energy: -155.430 where: short stacking energy: -66.216 Base-Backbone interact. energy: -1.154 local terms energy: -82.419063 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -228.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222408 (E_RNA) where: Base-Base interactions energy: -150.872 where: short stacking energy: -62.493 Base-Backbone interact. energy: -0.857 local terms energy: -76.493706 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -19.277 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -212.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.405564 (E_RNA) where: Base-Base interactions energy: -131.827 where: short stacking energy: -48.792 Base-Backbone interact. energy: 1.111 local terms energy: -81.689202 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -218.917968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.917968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.917968 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.254 local terms energy: -78.500620 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -19.021 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -115.751584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.751584 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -19.364 Base-Backbone interact. energy: -0.267 local terms energy: -64.841925 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.492 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -99.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.927602 (E_RNA) where: Base-Base interactions energy: -35.828 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.255 local terms energy: -63.844955 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -13.849 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -83.414670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.414670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.414670 (E_RNA) where: Base-Base interactions energy: -27.398 where: short stacking energy: -26.522 Base-Backbone interact. energy: -0.213 local terms energy: -55.804068 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -7.854 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -89.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.947869 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -18.288 Base-Backbone interact. energy: -0.028 local terms energy: -59.491626 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -85.532018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.532018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.532018 (E_RNA) where: Base-Base interactions energy: -31.500 where: short stacking energy: -25.645 Base-Backbone interact. energy: -0.184 local terms energy: -53.848124 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -10.129 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -257.208753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.208753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.208753 (E_RNA) where: Base-Base interactions energy: -173.564 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.146 local terms energy: -83.499471 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -231.993775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.993775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.993775 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.454 local terms energy: -77.124755 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -20.963 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -232.793696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.793696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.793696 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -61.670 Base-Backbone interact. energy: 0.133 local terms energy: -70.379099 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -217.375188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.375188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.375188 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.512 local terms energy: -80.267437 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -212.041930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.041930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.041930 (E_RNA) where: Base-Base interactions energy: -144.107 where: short stacking energy: -51.088 Base-Backbone interact. energy: -0.034 local terms energy: -67.900243 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -12.381 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -104.211691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.211691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211691 (E_RNA) where: Base-Base interactions energy: -29.530 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.120 local terms energy: -74.561566 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -107.114263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.114263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114263 (E_RNA) where: Base-Base interactions energy: -47.825 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.346 local terms energy: -58.942923 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -93.709211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.709211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.709211 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.064 local terms energy: -63.806422 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -7.226 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -89.918768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.918768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.918768 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.024 local terms energy: -54.735606 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -5.224 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -90.697528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.697528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.697528 (E_RNA) where: Base-Base interactions energy: -21.414 where: short stacking energy: -21.414 Base-Backbone interact. energy: -0.423 local terms energy: -68.859868 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.718 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -247.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.789841 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.890 local terms energy: -80.111913 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -233.304448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.304448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.304448 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.135 local terms energy: -79.510530 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -236.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.393243 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -55.778 Base-Backbone interact. energy: -0.056 local terms energy: -81.654119 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -12.951 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -221.479138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479138 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -55.414 Base-Backbone interact. energy: 0.187 local terms energy: -77.010215 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -213.736637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.736637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.736637 (E_RNA) where: Base-Base interactions energy: -143.348 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.040 local terms energy: -70.348822 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -108.926609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.926609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.926609 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.066 local terms energy: -61.694342 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -8.977 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -104.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.945992 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -36.881 Base-Backbone interact. energy: -0.380 local terms energy: -65.584082 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -95.249042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.249042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.249042 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.204 local terms energy: -55.038292 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -104.010145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.010145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.010145 (E_RNA) where: Base-Base interactions energy: -51.131 where: short stacking energy: -28.703 Base-Backbone interact. energy: -0.664 local terms energy: -52.215238 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -85.343972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.343972 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.329 local terms energy: -47.975288 where: bonds (distance) C4'-P energy: -6.849 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -243.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532838 (E_RNA) where: Base-Base interactions energy: -161.447 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.419 local terms energy: -81.666884 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -240.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994003 (E_RNA) where: Base-Base interactions energy: -165.567 where: short stacking energy: -65.163 Base-Backbone interact. energy: 0.418 local terms energy: -75.844794 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -232.482189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.482189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.482189 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.271 local terms energy: -81.296811 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -16.025 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -221.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.721673 (E_RNA) where: Base-Base interactions energy: -146.181 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.166 local terms energy: -75.374619 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -223.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.953352 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -62.450 Base-Backbone interact. energy: -0.014 local terms energy: -63.607920 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -128.827993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.827993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.827993 (E_RNA) where: Base-Base interactions energy: -65.313 where: short stacking energy: -34.238 Base-Backbone interact. energy: 1.859 local terms energy: -65.373539 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -102.862328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.862328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862328 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.075 local terms energy: -68.144767 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -83.906689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.906689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.906689 (E_RNA) where: Base-Base interactions energy: -33.844 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.138 local terms energy: -49.923910 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -4.280 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -99.233033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.233033 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.598 local terms energy: -55.893107 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -2.184 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -84.735958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.735958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.735958 (E_RNA) where: Base-Base interactions energy: -32.542 where: short stacking energy: -24.434 Base-Backbone interact. energy: 0.221 local terms energy: -52.415105 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -6.967 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -240.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.879287 (E_RNA) where: Base-Base interactions energy: -158.557 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.117 local terms energy: -82.204409 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -257.571900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.571900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.571900 (E_RNA) where: Base-Base interactions energy: -173.421 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.132 local terms energy: -84.018146 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.399 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: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -238.673707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.673707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.673707 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.245 local terms energy: -81.763800 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -226.336312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.336312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.336312 (E_RNA) where: Base-Base interactions energy: -147.584 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.217 local terms energy: -78.535417 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -212.399245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399245 (E_RNA) where: Base-Base interactions energy: -133.362 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.133 local terms energy: -78.903693 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -18.212 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -98.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649011 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -32.930 Base-Backbone interact. energy: 0.105 local terms energy: -64.257245 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -8.362 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: 295 Temperature: 1.200000 Total energy: -133.915913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915913 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.260 local terms energy: -60.838862 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -11.949 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -98.744432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.744432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.744432 (E_RNA) where: Base-Base interactions energy: -38.765 where: short stacking energy: -23.944 Base-Backbone interact. energy: -1.088 local terms energy: -58.892349 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -4.104 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -93.228159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228159 (E_RNA) where: Base-Base interactions energy: -46.107 where: short stacking energy: -28.237 Base-Backbone interact. energy: -0.133 local terms energy: -46.988127 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -76.801619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.801619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.801619 (E_RNA) where: Base-Base interactions energy: -29.959 where: short stacking energy: -26.291 Base-Backbone interact. energy: -0.410 local terms energy: -46.432685 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -8.306 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: 0.823 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -256.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.562892 (E_RNA) where: Base-Base interactions energy: -185.508 where: short stacking energy: -67.520 Base-Backbone interact. energy: 2.351 local terms energy: -73.406315 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -234.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.887009 (E_RNA) where: Base-Base interactions energy: -153.524 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.888 local terms energy: -80.475570 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -241.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851858 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -66.230 Base-Backbone interact. energy: -0.689 local terms energy: -89.149762 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -17.593 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -223.150072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.150072 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.585 local terms energy: -83.872752 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -16.078 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -217.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.429602 (E_RNA) where: Base-Base interactions energy: -143.188 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.307 local terms energy: -73.934533 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -105.986254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.986254 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.264 local terms energy: -52.636719 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -3.707 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -155.312861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.312861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.312861 (E_RNA) where: Base-Base interactions energy: -84.288 where: short stacking energy: -48.075 Base-Backbone interact. energy: -0.627 local terms energy: -70.397836 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -84.328956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.328956 (E_RNA) where: Base-Base interactions energy: -33.571 where: short stacking energy: -15.464 Base-Backbone interact. energy: -0.317 local terms energy: -50.440430 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -88.542147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.542147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.542147 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -17.418 Base-Backbone interact. energy: -0.432 local terms energy: -57.674419 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: 3.334 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -99.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.582810 (E_RNA) where: Base-Base interactions energy: -48.893 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.024 local terms energy: -50.665021 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -259.234468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234468 (E_RNA) where: Base-Base interactions energy: -171.908 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.734 local terms energy: -86.592441 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -243.021448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021448 (E_RNA) where: Base-Base interactions energy: -165.571 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.172 local terms energy: -77.277911 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -216.939138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.939138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.939138 (E_RNA) where: Base-Base interactions energy: -145.184 where: short stacking energy: -56.212 Base-Backbone interact. energy: -0.662 local terms energy: -71.092840 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.896 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -223.853019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853019 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.749 local terms energy: -78.846871 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -210.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661599 (E_RNA) where: Base-Base interactions energy: -128.216 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.227 local terms energy: -82.218368 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.125 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -153.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.436809 (E_RNA) where: Base-Base interactions energy: -84.998 where: short stacking energy: -47.611 Base-Backbone interact. energy: -0.311 local terms energy: -68.126977 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -91.467334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467334 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -26.211 Base-Backbone interact. energy: 1.741 local terms energy: -56.619103 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: 3.306 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -93.196843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.196843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.196843 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -25.820 Base-Backbone interact. energy: -0.061 local terms energy: -56.469148 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -8.580 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -85.569532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.569532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.569532 (E_RNA) where: Base-Base interactions energy: -33.376 where: short stacking energy: -33.147 Base-Backbone interact. energy: 1.393 local terms energy: -53.586187 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -90.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.620961 (E_RNA) where: Base-Base interactions energy: -28.605 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.186 local terms energy: -61.830173 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -14.856 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -252.803207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.803207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.803207 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -64.695 Base-Backbone interact. energy: -1.068 local terms energy: -86.980968 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -20.280 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -255.776454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776454 (E_RNA) where: Base-Base interactions energy: -170.094 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.589 local terms energy: -85.093307 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -15.882 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -223.677497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677497 (E_RNA) where: Base-Base interactions energy: -139.117 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.709 local terms energy: -83.852018 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -206.130929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.130929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.130929 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.101 local terms energy: -69.028004 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -216.532163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.532163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.532163 (E_RNA) where: Base-Base interactions energy: -132.611 where: short stacking energy: -49.660 Base-Backbone interact. energy: -0.310 local terms energy: -83.610522 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -162.049975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.049975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.049975 (E_RNA) where: Base-Base interactions energy: -98.173 where: short stacking energy: -34.370 Base-Backbone interact. energy: -0.278 local terms energy: -63.599072 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -105.754828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.754828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.754828 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.344 local terms energy: -59.547514 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -2.962 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -105.294902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294902 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -36.468 Base-Backbone interact. energy: -0.122 local terms energy: -65.210954 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -123.884557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.884557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.884557 (E_RNA) where: Base-Base interactions energy: -57.406 where: short stacking energy: -27.509 Base-Backbone interact. energy: -0.143 local terms energy: -66.336325 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -80.593645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593645 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.438 local terms energy: -42.081697 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -8.626 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -254.614686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614686 (E_RNA) where: Base-Base interactions energy: -166.096 where: short stacking energy: -65.370 Base-Backbone interact. energy: -1.596 local terms energy: -86.923104 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -243.352865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.352865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.352865 (E_RNA) where: Base-Base interactions energy: -156.305 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.004 local terms energy: -87.043777 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -19.886 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -221.183357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.183357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.183357 (E_RNA) where: Base-Base interactions energy: -150.366 where: short stacking energy: -54.987 Base-Backbone interact. energy: -0.099 local terms energy: -70.718175 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -13.052 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -221.738770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738770 (E_RNA) where: Base-Base interactions energy: -155.772 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.084 local terms energy: -65.882996 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -216.706333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706333 (E_RNA) where: Base-Base interactions energy: -143.376 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.822 local terms energy: -72.508480 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -12.282 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -168.974351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.974351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.974351 (E_RNA) where: Base-Base interactions energy: -92.864 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.390 local terms energy: -75.720456 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -124.182049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.182049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.182049 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -30.505 Base-Backbone interact. energy: -0.260 local terms energy: -68.609484 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -144.033322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.033322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.033322 (E_RNA) where: Base-Base interactions energy: -82.109 where: short stacking energy: -40.364 Base-Backbone interact. energy: 0.364 local terms energy: -62.287594 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -100.078760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.078760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.078760 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.254 local terms energy: -53.796741 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -4.776 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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -92.216775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.216775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.216775 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -16.160 Base-Backbone interact. energy: 1.202 local terms energy: -60.342644 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -247.719071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.719071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.719071 (E_RNA) where: Base-Base interactions energy: -159.456 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.869 local terms energy: -87.393872 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -21.087 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -243.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464409 (E_RNA) where: Base-Base interactions energy: -155.714 where: short stacking energy: -69.804 Base-Backbone interact. energy: -0.543 local terms energy: -87.207364 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -223.547609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547609 (E_RNA) where: Base-Base interactions energy: -142.561 where: short stacking energy: -59.639 Base-Backbone interact. energy: -1.729 local terms energy: -79.257889 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -226.487306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.487306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.487306 (E_RNA) where: Base-Base interactions energy: -151.331 where: short stacking energy: -59.798 Base-Backbone interact. energy: -2.076 local terms energy: -73.079610 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -215.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.264587 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -45.260 Base-Backbone interact. energy: 0.484 local terms energy: -76.104074 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -13.431 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -166.000231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.000231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.000231 (E_RNA) where: Base-Base interactions energy: -95.082 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.184 local terms energy: -70.734018 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -154.575259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.575259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.575259 (E_RNA) where: Base-Base interactions energy: -86.656 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.032 local terms energy: -67.887132 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -148.139983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.139983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.139983 (E_RNA) where: Base-Base interactions energy: -80.120 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.285 local terms energy: -67.735816 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -87.745679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.745679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.745679 (E_RNA) where: Base-Base interactions energy: -32.030 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.351 local terms energy: -55.364737 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -82.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.966015 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.164 local terms energy: -46.037216 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -5.167 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -248.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.858453 (E_RNA) where: Base-Base interactions energy: -159.866 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.405 local terms energy: -88.587788 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -22.789 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -227.801036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.801036 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -60.370 Base-Backbone interact. energy: -1.088 local terms energy: -79.308836 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -238.536596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.536596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.536596 (E_RNA) where: Base-Base interactions energy: -156.234 where: short stacking energy: -60.889 Base-Backbone interact. energy: -0.267 local terms energy: -82.036177 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -196.509503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.509503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.509503 (E_RNA) where: Base-Base interactions energy: -126.341 where: short stacking energy: -46.435 Base-Backbone interact. energy: 0.303 local terms energy: -70.471600 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -215.220013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.220013 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -64.352 Base-Backbone interact. energy: -0.294 local terms energy: -69.802217 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -161.798897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.798897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.798897 (E_RNA) where: Base-Base interactions energy: -98.959 where: short stacking energy: -42.470 Base-Backbone interact. energy: 1.798 local terms energy: -64.637109 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -160.078193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.078193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078193 (E_RNA) where: Base-Base interactions energy: -90.485 where: short stacking energy: -40.876 Base-Backbone interact. energy: 0.128 local terms energy: -69.720825 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.401 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -89.024277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.024277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.024277 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -25.384 Base-Backbone interact. energy: -0.224 local terms energy: -55.091941 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 1.872 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -89.904495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.904495 (E_RNA) where: Base-Base interactions energy: -30.300 where: short stacking energy: -30.300 Base-Backbone interact. energy: 3.253 local terms energy: -62.857462 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -5.649 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -75.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.806959 (E_RNA) where: Base-Base interactions energy: -23.368 where: short stacking energy: -11.893 Base-Backbone interact. energy: -0.100 local terms energy: -52.339004 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -237.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.842794 (E_RNA) where: Base-Base interactions energy: -156.128 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.098 local terms energy: -81.616798 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -236.186702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.186702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186702 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.249 local terms energy: -80.201189 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -13.090 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -240.585020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.585020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585020 (E_RNA) where: Base-Base interactions energy: -159.108 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.069 local terms energy: -81.408013 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -8.409 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -165.490308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.490308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.490308 (E_RNA) where: Base-Base interactions energy: -104.202 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.050 local terms energy: -61.237679 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -215.205605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.205605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205605 (E_RNA) where: Base-Base interactions energy: -142.269 where: short stacking energy: -51.980 Base-Backbone interact. energy: -1.031 local terms energy: -71.905272 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.438 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -169.474764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.474764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.474764 (E_RNA) where: Base-Base interactions energy: -96.966 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.112 local terms energy: -72.397120 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -150.263080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.263080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.263080 (E_RNA) where: Base-Base interactions energy: -82.249 where: short stacking energy: -34.957 Base-Backbone interact. energy: -1.342 local terms energy: -66.671980 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -149.099383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.099383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.099383 (E_RNA) where: Base-Base interactions energy: -81.448 where: short stacking energy: -41.541 Base-Backbone interact. energy: -0.181 local terms energy: -67.470622 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -96.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.264475 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -35.681 Base-Backbone interact. energy: -0.150 local terms energy: -59.075508 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -86.173514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.173514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.173514 (E_RNA) where: Base-Base interactions energy: -31.828 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.306 local terms energy: -54.039228 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -241.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.903691 (E_RNA) where: Base-Base interactions energy: -165.016 where: short stacking energy: -61.407 Base-Backbone interact. energy: -0.036 local terms energy: -76.851370 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -246.779357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.779357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.779357 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.367 local terms energy: -79.839840 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -228.370606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.370606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370606 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -59.784 Base-Backbone interact. energy: -0.472 local terms energy: -75.448994 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -11.864 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -224.151778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.151778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151778 (E_RNA) where: Base-Base interactions energy: -137.971 where: short stacking energy: -66.191 Base-Backbone interact. energy: -1.201 local terms energy: -84.979955 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -176.997802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.997802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.997802 (E_RNA) where: Base-Base interactions energy: -116.341 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.202 local terms energy: -60.454187 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -171.595570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.595570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.595570 (E_RNA) where: Base-Base interactions energy: -107.298 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.914 local terms energy: -63.383677 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -8.020 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -157.872242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.872242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.872242 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.924 local terms energy: -71.186327 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -14.144 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -150.732681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.732681 (E_RNA) where: Base-Base interactions energy: -86.810 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.143 local terms energy: -63.779729 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -9.608 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -90.087746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087746 (E_RNA) where: Base-Base interactions energy: -27.588 where: short stacking energy: -27.941 Base-Backbone interact. energy: 0.092 local terms energy: -62.591505 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -79.546065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.546065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.546065 (E_RNA) where: Base-Base interactions energy: -18.970 where: short stacking energy: -18.367 Base-Backbone interact. energy: -0.840 local terms energy: -59.736769 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -246.168180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.168180 (E_RNA) where: Base-Base interactions energy: -162.898 where: short stacking energy: -65.789 Base-Backbone interact. energy: -1.613 local terms energy: -81.657389 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -20.047 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -235.404697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.404697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.404697 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -57.405 Base-Backbone interact. energy: -0.377 local terms energy: -80.581861 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.496 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: 304 Temperature: 1.000000 Total energy: -232.451461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.451461 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -61.376 Base-Backbone interact. energy: 0.299 local terms energy: -87.263657 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -11.146 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -227.592466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.592466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592466 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -52.711 Base-Backbone interact. energy: 0.618 local terms energy: -76.091712 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -17.554 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -176.741503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.741503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.741503 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.225 local terms energy: -78.412918 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -157.474622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.474622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.474622 (E_RNA) where: Base-Base interactions energy: -95.467 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.404 local terms energy: -61.604280 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -156.277182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.277182 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.525 local terms energy: -61.762690 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -158.884902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.884902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.884902 (E_RNA) where: Base-Base interactions energy: -92.580 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.678 local terms energy: -65.626945 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -8.426 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: 304 Temperature: 1.300000 Total energy: -91.206512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.206512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.206512 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.305 local terms energy: -50.613917 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -87.565916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565916 (E_RNA) where: Base-Base interactions energy: -33.868 where: short stacking energy: -33.868 Base-Backbone interact. energy: 0.928 local terms energy: -54.625801 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -250.011567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.011567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.011567 (E_RNA) where: Base-Base interactions energy: -164.295 where: short stacking energy: -62.517 Base-Backbone interact. energy: -1.009 local terms energy: -84.707657 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -238.651167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.651167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.651167 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.119 local terms energy: -85.879969 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.641 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: 305 Temperature: 1.000000 Total energy: -221.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198727 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -63.239 Base-Backbone interact. energy: 1.549 local terms energy: -71.905652 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -232.410149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.410149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.410149 (E_RNA) where: Base-Base interactions energy: -147.130 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.955 local terms energy: -84.324286 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -175.869050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.869050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.869050 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -53.089 Base-Backbone interact. energy: -0.590 local terms energy: -83.569867 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -16.018 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -174.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.917733 (E_RNA) where: Base-Base interactions energy: -101.754 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.177 local terms energy: -72.987102 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -150.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.475311 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -32.298 Base-Backbone interact. energy: 0.340 local terms energy: -58.697530 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -152.018106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.018106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.018106 (E_RNA) where: Base-Base interactions energy: -88.327 where: short stacking energy: -41.758 Base-Backbone interact. energy: -0.355 local terms energy: -63.336192 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -82.873176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.873176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.873176 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -17.458 Base-Backbone interact. energy: -0.574 local terms energy: -54.535097 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -5.459 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -85.017229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.017229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.017229 (E_RNA) where: Base-Base interactions energy: -28.482 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.153 local terms energy: -56.382810 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -236.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.890941 (E_RNA) where: Base-Base interactions energy: -156.311 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.082 local terms energy: -80.497111 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -249.388304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.388304 (E_RNA) where: Base-Base interactions energy: -167.787 where: short stacking energy: -69.443 Base-Backbone interact. energy: -0.248 local terms energy: -81.353167 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -225.277900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.277900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.277900 (E_RNA) where: Base-Base interactions energy: -146.474 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.229 local terms energy: -78.574791 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.027 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -213.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956406 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.084 local terms energy: -74.670184 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -169.528251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.528251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.528251 (E_RNA) where: Base-Base interactions energy: -105.234 where: short stacking energy: -54.583 Base-Backbone interact. energy: -1.420 local terms energy: -62.874216 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -194.133373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.133373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.133373 (E_RNA) where: Base-Base interactions energy: -123.517 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.596 local terms energy: -70.020044 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -163.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.670047 (E_RNA) where: Base-Base interactions energy: -94.157 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.038 local terms energy: -69.474675 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -11.498 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -140.367440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.367440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.367440 (E_RNA) where: Base-Base interactions energy: -79.391 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.442 local terms energy: -60.534487 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -1.706 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -88.240580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.240580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.240580 (E_RNA) where: Base-Base interactions energy: -29.153 where: short stacking energy: -27.055 Base-Backbone interact. energy: -0.395 local terms energy: -58.692243 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -79.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.684210 (E_RNA) where: Base-Base interactions energy: -32.379 where: short stacking energy: -19.103 Base-Backbone interact. energy: 0.017 local terms energy: -47.321963 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -235.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.692151 (E_RNA) where: Base-Base interactions energy: -146.232 where: short stacking energy: -59.731 Base-Backbone interact. energy: 0.830 local terms energy: -90.290016 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -240.412637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.412637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412637 (E_RNA) where: Base-Base interactions energy: -160.735 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.195 local terms energy: -79.482615 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -235.313861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.313861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313861 (E_RNA) where: Base-Base interactions energy: -150.715 where: short stacking energy: -65.229 Base-Backbone interact. energy: -1.260 local terms energy: -83.338608 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.317 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -207.681485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681485 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.013 local terms energy: -75.756891 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -201.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.031361 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -53.277 Base-Backbone interact. energy: 1.024 local terms energy: -75.771781 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -159.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.308383 (E_RNA) where: Base-Base interactions energy: -88.178 where: short stacking energy: -48.397 Base-Backbone interact. energy: -0.096 local terms energy: -71.033526 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -197.153479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.153479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.153479 (E_RNA) where: Base-Base interactions energy: -131.183 where: short stacking energy: -53.508 Base-Backbone interact. energy: 0.200 local terms energy: -66.170333 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -11.827 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -167.188572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.188572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.188572 (E_RNA) where: Base-Base interactions energy: -90.526 where: short stacking energy: -39.547 Base-Backbone interact. energy: 0.137 local terms energy: -76.799607 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -98.652169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652169 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.028 local terms energy: -60.222016 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -10.043 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -98.400699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.400699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400699 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.008 local terms energy: -61.048912 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -247.874265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.874265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.874265 (E_RNA) where: Base-Base interactions energy: -164.552 where: short stacking energy: -69.292 Base-Backbone interact. energy: -0.148 local terms energy: -83.174553 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.967 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -236.945603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945603 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.290 local terms energy: -79.507401 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -8.172 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -235.641363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641363 (E_RNA) where: Base-Base interactions energy: -144.633 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.146 local terms energy: -90.862327 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -220.555670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.555670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.555670 (E_RNA) where: Base-Base interactions energy: -143.861 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.106 local terms energy: -76.588452 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -11.117 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -173.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.870075 (E_RNA) where: Base-Base interactions energy: -101.709 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.200 local terms energy: -71.960608 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -147.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.688427 (E_RNA) where: Base-Base interactions energy: -74.790 where: short stacking energy: -38.388 Base-Backbone interact. energy: -0.206 local terms energy: -72.692405 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -184.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.240575 (E_RNA) where: Base-Base interactions energy: -116.817 where: short stacking energy: -48.353 Base-Backbone interact. energy: -0.677 local terms energy: -66.746137 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -160.165444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.165444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.165444 (E_RNA) where: Base-Base interactions energy: -95.436 where: short stacking energy: -39.326 Base-Backbone interact. energy: 0.791 local terms energy: -65.520565 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -120.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982747 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -43.335 Base-Backbone interact. energy: -0.693 local terms energy: -46.689632 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -0.008 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -89.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.007889 (E_RNA) where: Base-Base interactions energy: -23.314 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.339 local terms energy: -65.355159 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -6.410 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -242.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.826457 (E_RNA) where: Base-Base interactions energy: -153.047 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.103 local terms energy: -89.676116 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -247.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456257 (E_RNA) where: Base-Base interactions energy: -170.621 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.166 local terms energy: -76.669743 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -16.848 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -221.827000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.827000 (E_RNA) where: Base-Base interactions energy: -147.891 where: short stacking energy: -54.088 Base-Backbone interact. energy: -1.166 local terms energy: -72.770729 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -215.241040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.241040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.241040 (E_RNA) where: Base-Base interactions energy: -139.809 where: short stacking energy: -48.464 Base-Backbone interact. energy: -0.014 local terms energy: -75.418032 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -156.146168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.146168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.146168 (E_RNA) where: Base-Base interactions energy: -94.219 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.372 local terms energy: -61.555087 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -198.940006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.940006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.940006 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -53.809 Base-Backbone interact. energy: 0.032 local terms energy: -72.321374 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -142.890945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.890945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.890945 (E_RNA) where: Base-Base interactions energy: -88.551 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.153 local terms energy: -54.186870 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -154.460929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.460929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.460929 (E_RNA) where: Base-Base interactions energy: -94.776 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.081 local terms energy: -59.603530 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -85.316062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.316062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.316062 (E_RNA) where: Base-Base interactions energy: -27.991 where: short stacking energy: -23.070 Base-Backbone interact. energy: 0.195 local terms energy: -57.519821 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -88.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.030971 (E_RNA) where: Base-Base interactions energy: -29.650 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.009 local terms energy: -58.371446 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.294 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -270.816542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.816542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.816542 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -68.252 Base-Backbone interact. energy: -0.854 local terms energy: -79.676169 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -244.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.245470 (E_RNA) where: Base-Base interactions energy: -159.487 where: short stacking energy: -66.729 Base-Backbone interact. energy: 0.091 local terms energy: -84.850292 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -19.178 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -239.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.177630 (E_RNA) where: Base-Base interactions energy: -151.670 where: short stacking energy: -60.111 Base-Backbone interact. energy: -1.341 local terms energy: -86.166780 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -21.066 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: 310 Temperature: 1.050000 Total energy: -219.714389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.714389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.714389 (E_RNA) where: Base-Base interactions energy: -140.110 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.030 local terms energy: -79.574885 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -225.710361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.710361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.710361 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.234 local terms energy: -76.666674 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -121.141591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.141591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.141591 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.774 local terms energy: -59.194442 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -171.948511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.948511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.948511 (E_RNA) where: Base-Base interactions energy: -103.652 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.154 local terms energy: -68.143305 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.215 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -149.743639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.743639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.743639 (E_RNA) where: Base-Base interactions energy: -80.107 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.079 local terms energy: -69.557175 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -83.787422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.787422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.787422 (E_RNA) where: Base-Base interactions energy: -25.743 where: short stacking energy: -21.898 Base-Backbone interact. energy: -0.205 local terms energy: -57.839509 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -87.717647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.717647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.717647 (E_RNA) where: Base-Base interactions energy: -23.315 where: short stacking energy: -13.761 Base-Backbone interact. energy: -0.911 local terms energy: -63.491384 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -268.484628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.484628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.484628 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.202 local terms energy: -73.118654 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -238.933132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.933132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.933132 (E_RNA) where: Base-Base interactions energy: -154.103 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.321 local terms energy: -84.508768 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -8.138 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -244.953829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953829 (E_RNA) where: Base-Base interactions energy: -167.124 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.656 local terms energy: -77.174112 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.779 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: 311 Temperature: 1.050000 Total energy: -223.077305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077305 (E_RNA) where: Base-Base interactions energy: -154.728 where: short stacking energy: -48.449 Base-Backbone interact. energy: -1.814 local terms energy: -66.534764 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -18.357 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -212.996370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.996370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.996370 (E_RNA) where: Base-Base interactions energy: -141.265 where: short stacking energy: -58.262 Base-Backbone interact. energy: -1.299 local terms energy: -70.432940 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -117.159464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.159464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.159464 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.248 local terms energy: -68.396670 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -6.816 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -109.386800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.386800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.386800 (E_RNA) where: Base-Base interactions energy: -53.231 where: short stacking energy: -24.808 Base-Backbone interact. energy: -0.865 local terms energy: -55.290731 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -129.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.177891 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.384 local terms energy: -62.781164 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -4.409 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -82.984146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.984146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.984146 (E_RNA) where: Base-Base interactions energy: -19.632 where: short stacking energy: -19.632 Base-Backbone interact. energy: -0.020 local terms energy: -63.332534 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -70.363700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.363700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.363700 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -20.984 Base-Backbone interact. energy: -0.335 local terms energy: -40.581600 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -2.945 flat angles P-C4'-P energy: -13.643 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -270.227150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227150 (E_RNA) where: Base-Base interactions energy: -190.122 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.161 local terms energy: -79.944603 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -235.127783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.127783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.127783 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -62.783 Base-Backbone interact. energy: -1.897 local terms energy: -84.052595 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -253.832026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.832026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.832026 (E_RNA) where: Base-Base interactions energy: -172.972 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.181 local terms energy: -80.679641 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -223.677505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677505 (E_RNA) where: Base-Base interactions energy: -142.787 where: short stacking energy: -60.116 Base-Backbone interact. energy: -0.978 local terms energy: -79.912586 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -18.730 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -226.917672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.917672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.917672 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.167 local terms energy: -74.724439 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -159.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.808297 (E_RNA) where: Base-Base interactions energy: -105.951 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.358 local terms energy: -53.499253 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -107.710793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.710793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.710793 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.369 local terms energy: -63.482876 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -11.062 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: 312 Temperature: 1.250000 Total energy: -89.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.038861 (E_RNA) where: Base-Base interactions energy: -27.390 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.355 local terms energy: -61.294271 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -88.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.168818 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -26.318 Base-Backbone interact. energy: -0.257 local terms energy: -56.152629 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -80.849685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.849685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.849685 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.147 local terms energy: -32.962335 where: bonds (distance) C4'-P energy: -4.160 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -264.190747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.190747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190747 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -65.941 Base-Backbone interact. energy: 0.367 local terms energy: -85.038508 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -255.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.640791 (E_RNA) where: Base-Base interactions energy: -172.653 where: short stacking energy: -76.638 Base-Backbone interact. energy: -0.793 local terms energy: -82.195108 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -18.572 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -230.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163274 (E_RNA) where: Base-Base interactions energy: -152.505 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.017 local terms energy: -77.640638 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -241.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.868678 (E_RNA) where: Base-Base interactions energy: -161.224 where: short stacking energy: -64.060 Base-Backbone interact. energy: -1.194 local terms energy: -79.450096 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.950 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -218.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987142 (E_RNA) where: Base-Base interactions energy: -133.514 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.006 local terms energy: -85.466953 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -159.117643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.117643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.117643 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.274 local terms energy: -65.117244 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -110.334550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.334550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.334550 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.305 local terms energy: -59.334898 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -114.447927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.447927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.447927 (E_RNA) where: Base-Base interactions energy: -52.963 where: short stacking energy: -36.131 Base-Backbone interact. energy: 0.339 local terms energy: -61.824242 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -92.699154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.699154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.699154 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -27.682 Base-Backbone interact. energy: 0.239 local terms energy: -60.862800 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -1.630 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -77.999299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.999299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.999299 (E_RNA) where: Base-Base interactions energy: -23.466 where: short stacking energy: -16.826 Base-Backbone interact. energy: -0.614 local terms energy: -53.919794 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -260.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.061708 (E_RNA) where: Base-Base interactions energy: -168.227 where: short stacking energy: -67.531 Base-Backbone interact. energy: -1.358 local terms energy: -90.475814 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -250.719887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.719887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.719887 (E_RNA) where: Base-Base interactions energy: -163.903 where: short stacking energy: -69.423 Base-Backbone interact. energy: -1.185 local terms energy: -85.631703 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -242.341935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.341935 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.557 local terms energy: -82.135084 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -216.452187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452187 (E_RNA) where: Base-Base interactions energy: -140.848 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.352 local terms energy: -75.252248 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.031 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: 314 Temperature: 1.100000 Total energy: -225.810283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.810283 (E_RNA) where: Base-Base interactions energy: -143.086 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.025 local terms energy: -82.698851 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -163.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.082118 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.494 local terms energy: -60.915505 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -109.413193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.413193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.413193 (E_RNA) where: Base-Base interactions energy: -39.460 where: short stacking energy: -36.326 Base-Backbone interact. energy: -0.067 local terms energy: -69.885537 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -90.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.569260 (E_RNA) where: Base-Base interactions energy: -36.888 where: short stacking energy: -22.266 Base-Backbone interact. energy: -0.001 local terms energy: -53.680667 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -91.853811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.853811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.853811 (E_RNA) where: Base-Base interactions energy: -37.550 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.300 local terms energy: -54.003527 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -85.167709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.167709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.167709 (E_RNA) where: Base-Base interactions energy: -30.869 where: short stacking energy: -20.002 Base-Backbone interact. energy: -0.043 local terms energy: -54.255990 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -1.407 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -256.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071957 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.597 local terms energy: -84.837046 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -17.948 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: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -256.107210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.107210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.107210 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.488 local terms energy: -83.470230 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -241.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.127900 (E_RNA) where: Base-Base interactions energy: -153.963 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.618 local terms energy: -86.547476 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -218.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534398 (E_RNA) where: Base-Base interactions energy: -144.397 where: short stacking energy: -57.444 Base-Backbone interact. energy: -0.158 local terms energy: -73.979024 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -15.149 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -220.494155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.494155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.494155 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.057 local terms energy: -71.996128 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -150.179736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.179736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.179736 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.646 local terms energy: -66.992071 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -108.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884705 (E_RNA) where: Base-Base interactions energy: -53.437 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.863 local terms energy: -54.584747 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -92.276530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276530 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -23.310 Base-Backbone interact. energy: -0.733 local terms energy: -58.439017 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -89.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.204356 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -18.767 Base-Backbone interact. energy: 0.275 local terms energy: -57.647436 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -2.271 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -86.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.700601 (E_RNA) where: Base-Base interactions energy: -32.573 where: short stacking energy: -19.083 Base-Backbone interact. energy: 0.182 local terms energy: -54.309566 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -262.789074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.789074 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.391 local terms energy: -82.243946 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.870 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -229.199114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199114 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -58.268 Base-Backbone interact. energy: 0.129 local terms energy: -79.104081 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -8.637 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -237.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.931014 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.260 local terms energy: -78.202394 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -214.888107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888107 (E_RNA) where: Base-Base interactions energy: -143.344 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.229 local terms energy: -71.314435 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -235.675988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.675988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.675988 (E_RNA) where: Base-Base interactions energy: -150.810 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.384 local terms energy: -85.249486 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -123.842111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.842111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.842111 (E_RNA) where: Base-Base interactions energy: -68.638 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.385 local terms energy: -54.819269 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -3.068 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -98.322729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322729 (E_RNA) where: Base-Base interactions energy: -30.988 where: short stacking energy: -27.068 Base-Backbone interact. energy: -0.861 local terms energy: -66.473625 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -87.185013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.185013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.185013 (E_RNA) where: Base-Base interactions energy: -26.378 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.143 local terms energy: -60.663934 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -7.638 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -90.059333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.059333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.059333 (E_RNA) where: Base-Base interactions energy: -29.464 where: short stacking energy: -24.898 Base-Backbone interact. energy: 1.113 local terms energy: -61.708109 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -3.588 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.659429 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.401 local terms energy: -54.606944 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.700 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -252.274884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274884 (E_RNA) where: Base-Base interactions energy: -168.701 where: short stacking energy: -72.774 Base-Backbone interact. energy: -0.262 local terms energy: -83.311650 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -16.714 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -230.069451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.069451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.069451 (E_RNA) where: Base-Base interactions energy: -148.739 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.022 local terms energy: -81.308848 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -240.081210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.081210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081210 (E_RNA) where: Base-Base interactions energy: -161.165 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.009 local terms energy: -78.907414 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -220.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024282 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.101 local terms energy: -71.752676 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -210.973342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.973342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.973342 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -49.199 Base-Backbone interact. energy: -0.147 local terms energy: -65.656128 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -110.073144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.073144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.073144 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.187 local terms energy: -69.723335 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -102.373535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373535 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.342 local terms energy: -63.789215 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -90.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.842546 (E_RNA) where: Base-Base interactions energy: -37.958 where: short stacking energy: -26.240 Base-Backbone interact. energy: -0.185 local terms energy: -52.700277 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.896101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896101 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -26.932 Base-Backbone interact. energy: -1.002 local terms energy: -61.460901 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.422 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -93.731970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731970 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.148 local terms energy: -48.369263 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -232.217279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.217279 (E_RNA) where: Base-Base interactions energy: -145.915 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.217 local terms energy: -86.084928 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -241.464033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.464033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.464033 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.524 local terms energy: -82.575638 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -220.822558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822558 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.108 local terms energy: -82.187248 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -17.699 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -224.258663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258663 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.028 local terms energy: -70.819552 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -214.970033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.970033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.970033 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.137 local terms energy: -69.605619 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -19.226 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -101.550418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550418 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.028 local terms energy: -54.986959 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -97.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.556025 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.616 local terms energy: -60.618796 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -93.465707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.465707 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.094 local terms energy: -51.743674 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: 2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -88.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466216 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -18.436 Base-Backbone interact. energy: -0.496 local terms energy: -48.464634 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 1.080 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -79.047002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.047002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.047002 (E_RNA) where: Base-Base interactions energy: -39.158 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.161 local terms energy: -39.727564 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -238.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.062144 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.445 local terms energy: -79.569417 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -253.362791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.362791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.362791 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.355 local terms energy: -82.429523 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -223.052848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.052848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052848 (E_RNA) where: Base-Base interactions energy: -149.205 where: short stacking energy: -56.937 Base-Backbone interact. energy: -0.185 local terms energy: -73.662104 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -208.297157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.297157 (E_RNA) where: Base-Base interactions energy: -132.182 where: short stacking energy: -55.943 Base-Backbone interact. energy: -1.098 local terms energy: -75.017618 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -207.806549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.806549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806549 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.082 local terms energy: -65.674830 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -11.828 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: 319 Temperature: 1.150000 Total energy: -145.094875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.094875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.094875 (E_RNA) where: Base-Base interactions energy: -74.838 where: short stacking energy: -39.723 Base-Backbone interact. energy: -0.107 local terms energy: -70.149720 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -14.522 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -94.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.722289 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -38.766 Base-Backbone interact. energy: 0.871 local terms energy: -54.331097 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -5.727 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -98.531467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.531467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.531467 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -16.403 Base-Backbone interact. energy: -0.286 local terms energy: -59.441507 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -82.074643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.074643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.074643 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.007 local terms energy: -52.423915 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.572 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -74.702365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.702365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.702365 (E_RNA) where: Base-Base interactions energy: -27.208 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.194 local terms energy: -47.300568 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -241.466162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.466162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.466162 (E_RNA) where: Base-Base interactions energy: -154.940 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.491 local terms energy: -86.035166 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.752 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -251.646934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646934 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.224 local terms energy: -86.335542 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -22.354 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -233.737293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.737293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.737293 (E_RNA) where: Base-Base interactions energy: -158.230 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.112 local terms energy: -75.394994 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -217.686290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686290 (E_RNA) where: Base-Base interactions energy: -137.318 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.249 local terms energy: -80.119465 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -139.408648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.408648 (E_RNA) where: Base-Base interactions energy: -82.949 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.450 local terms energy: -56.010021 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -10.433 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -206.257479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.257479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.257479 (E_RNA) where: Base-Base interactions energy: -138.950 where: short stacking energy: -47.445 Base-Backbone interact. energy: -0.172 local terms energy: -67.135947 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -110.986002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.986002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.986002 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.558 local terms energy: -57.987196 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -88.876530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.876530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.876530 (E_RNA) where: Base-Base interactions energy: -38.045 where: short stacking energy: -24.971 Base-Backbone interact. energy: -0.278 local terms energy: -50.553638 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -1.527 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -96.191151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191151 (E_RNA) where: Base-Base interactions energy: -30.865 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.010 local terms energy: -65.315727 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -13.137 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -73.197385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.197385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.197385 (E_RNA) where: Base-Base interactions energy: -22.154 where: short stacking energy: -22.154 Base-Backbone interact. energy: -0.331 local terms energy: -50.711996 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -9.000 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -232.678668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.678668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.678668 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -53.105 Base-Backbone interact. energy: -1.686 local terms energy: -79.421043 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -11.256 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -238.899859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.899859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.899859 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.885 local terms energy: -87.217840 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.708 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -240.220180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.220180 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.033 local terms energy: -83.622307 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -216.884998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.884998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.884998 (E_RNA) where: Base-Base interactions energy: -146.113 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.880 local terms energy: -69.891909 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -5.473 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -201.048743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048743 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -39.914 Base-Backbone interact. energy: 0.573 local terms energy: -73.722380 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -211.000817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000817 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.680 local terms energy: -70.893726 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -132.592871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.592871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.592871 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -51.517 Base-Backbone interact. energy: -0.057 local terms energy: -60.766568 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -12.511 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -151.359120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.359120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.359120 (E_RNA) where: Base-Base interactions energy: -80.764 where: short stacking energy: -39.280 Base-Backbone interact. energy: 1.228 local terms energy: -71.823020 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -13.249 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -90.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.665193 (E_RNA) where: Base-Base interactions energy: -33.915 where: short stacking energy: -30.797 Base-Backbone interact. energy: 0.325 local terms energy: -57.075035 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -14.476 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -78.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.568833 (E_RNA) where: Base-Base interactions energy: -23.081 where: short stacking energy: -21.729 Base-Backbone interact. energy: -0.033 local terms energy: -55.455176 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -239.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232567 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.384 local terms energy: -89.637164 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -13.225 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -234.046304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.046304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.046304 (E_RNA) where: Base-Base interactions energy: -158.015 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.067 local terms energy: -75.964706 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -16.755 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -240.174151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.174151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.174151 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -52.949 Base-Backbone interact. energy: -1.639 local terms energy: -86.159422 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.891 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -216.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186897 (E_RNA) where: Base-Base interactions energy: -143.677 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.005 local terms energy: -72.505216 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -14.315 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -214.885064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.885064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.885064 (E_RNA) where: Base-Base interactions energy: -142.301 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.473 local terms energy: -72.110662 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -190.705218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.705218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.705218 (E_RNA) where: Base-Base interactions energy: -122.056 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.270 local terms energy: -68.378955 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -174.885449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.885449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.885449 (E_RNA) where: Base-Base interactions energy: -105.973 where: short stacking energy: -56.227 Base-Backbone interact. energy: -0.092 local terms energy: -68.820280 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -94.191579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.191579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.191579 (E_RNA) where: Base-Base interactions energy: -30.772 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.219 local terms energy: -63.199997 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -11.926 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -85.343584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.343584 (E_RNA) where: Base-Base interactions energy: -24.472 where: short stacking energy: -22.031 Base-Backbone interact. energy: 1.412 local terms energy: -62.283760 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -85.168089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.168089 (E_RNA) where: Base-Base interactions energy: -34.162 where: short stacking energy: -24.403 Base-Backbone interact. energy: 0.868 local terms energy: -51.873997 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -241.425726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.425726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.425726 (E_RNA) where: Base-Base interactions energy: -158.603 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.203 local terms energy: -82.620311 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -254.383289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.383289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.383289 (E_RNA) where: Base-Base interactions energy: -172.705 where: short stacking energy: -53.951 Base-Backbone interact. energy: -0.224 local terms energy: -81.454039 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -17.547 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -229.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.765151 (E_RNA) where: Base-Base interactions energy: -147.231 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.019 local terms energy: -82.514920 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -220.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106764 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.147 local terms energy: -73.326447 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -205.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.082516 (E_RNA) where: Base-Base interactions energy: -140.887 where: short stacking energy: -56.041 Base-Backbone interact. energy: 2.194 local terms energy: -66.389436 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -178.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.776379 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.026 local terms energy: -75.778901 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -11.418 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -192.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139259 (E_RNA) where: Base-Base interactions energy: -123.052 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.707 local terms energy: -68.380009 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.314 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -85.343282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.343282 (E_RNA) where: Base-Base interactions energy: -27.399 where: short stacking energy: -25.117 Base-Backbone interact. energy: -0.198 local terms energy: -57.746577 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -92.949572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.949572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.949572 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -22.638 Base-Backbone interact. energy: -1.080 local terms energy: -49.911999 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: 5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -77.281240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.281240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.281240 (E_RNA) where: Base-Base interactions energy: -27.813 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.046 local terms energy: -49.422363 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -5.387 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -252.296483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.296483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.296483 (E_RNA) where: Base-Base interactions energy: -176.205 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.221 local terms energy: -75.870292 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.525 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -233.936951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.936951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936951 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.320 local terms energy: -85.755085 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -16.797 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -226.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772552 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -54.565 Base-Backbone interact. energy: -0.124 local terms energy: -76.413834 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -17.026 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -218.192353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192353 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.171 local terms energy: -78.722678 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -17.245 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -177.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.209365 (E_RNA) where: Base-Base interactions energy: -104.564 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.113 local terms energy: -72.532469 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -215.253494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.253494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.253494 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -59.146 Base-Backbone interact. energy: 1.273 local terms energy: -67.150125 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -153.884804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.884804 (E_RNA) where: Base-Base interactions energy: -101.142 where: short stacking energy: -43.651 Base-Backbone interact. energy: -1.489 local terms energy: -51.254177 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -7.099 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -82.235999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.235999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.235999 (E_RNA) where: Base-Base interactions energy: -28.758 where: short stacking energy: -9.922 Base-Backbone interact. energy: -0.393 local terms energy: -53.084831 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: 8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -90.830204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.830204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.830204 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.123 local terms energy: -63.393950 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -76.628827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.628827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.628827 (E_RNA) where: Base-Base interactions energy: -20.948 where: short stacking energy: -18.797 Base-Backbone interact. energy: -0.276 local terms energy: -55.405105 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: 5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -249.268685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268685 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.308 local terms energy: -76.842213 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -248.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.934058 (E_RNA) where: Base-Base interactions energy: -161.880 where: short stacking energy: -68.391 Base-Backbone interact. energy: -0.932 local terms energy: -86.122013 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -241.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.865901 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -67.776 Base-Backbone interact. energy: 1.720 local terms energy: -88.805266 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -21.957 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -180.867647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.867647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.867647 (E_RNA) where: Base-Base interactions energy: -106.529 where: short stacking energy: -55.338 Base-Backbone interact. energy: 0.099 local terms energy: -74.437742 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -16.236 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -207.073054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.073054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.073054 (E_RNA) where: Base-Base interactions energy: -137.362 where: short stacking energy: -55.833 Base-Backbone interact. energy: 0.573 local terms energy: -70.284339 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -221.530813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530813 (E_RNA) where: Base-Base interactions energy: -134.807 where: short stacking energy: -57.037 Base-Backbone interact. energy: 1.015 local terms energy: -87.739378 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -19.885 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -134.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736427 (E_RNA) where: Base-Base interactions energy: -78.162 where: short stacking energy: -31.650 Base-Backbone interact. energy: 0.942 local terms energy: -57.516681 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -97.659061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.659061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.659061 (E_RNA) where: Base-Base interactions energy: -40.530 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.296 local terms energy: -56.832838 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -107.696236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.696236 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -36.053 Base-Backbone interact. energy: -0.070 local terms energy: -66.570202 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -81.558001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.558001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.558001 (E_RNA) where: Base-Base interactions energy: -20.917 where: short stacking energy: -18.521 Base-Backbone interact. energy: -0.153 local terms energy: -60.487363 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -6.806 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -255.032747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.032747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032747 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.567 local terms energy: -83.646547 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -7.496 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -236.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.573177 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.293 local terms energy: -81.434595 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -230.208602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208602 (E_RNA) where: Base-Base interactions energy: -152.192 where: short stacking energy: -59.348 Base-Backbone interact. energy: -1.131 local terms energy: -76.884900 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -191.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.237860 (E_RNA) where: Base-Base interactions energy: -123.020 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.051 local terms energy: -68.166380 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -16.260 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -206.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.248154 (E_RNA) where: Base-Base interactions energy: -127.262 where: short stacking energy: -55.350 Base-Backbone interact. energy: -0.808 local terms energy: -78.177825 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -15.636 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -209.952098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.952098 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.128 local terms energy: -70.573550 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -13.719 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -149.144989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.144989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.144989 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -49.738 Base-Backbone interact. energy: -1.225 local terms energy: -56.237849 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -11.898 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -93.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.862818 (E_RNA) where: Base-Base interactions energy: -39.265 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.123 local terms energy: -54.474846 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -4.619 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -102.277639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.277639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.277639 (E_RNA) where: Base-Base interactions energy: -34.400 where: short stacking energy: -34.347 Base-Backbone interact. energy: -0.115 local terms energy: -67.762963 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -85.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.907382 (E_RNA) where: Base-Base interactions energy: -28.579 where: short stacking energy: -22.873 Base-Backbone interact. energy: -0.322 local terms energy: -57.006173 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -249.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.910519 (E_RNA) where: Base-Base interactions energy: -165.583 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.231 local terms energy: -84.096973 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -17.459 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -242.247354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.247354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247354 (E_RNA) where: Base-Base interactions energy: -157.836 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.114 local terms energy: -84.296726 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -229.850976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.850976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850976 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.261 local terms energy: -80.503975 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -230.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.238612 (E_RNA) where: Base-Base interactions energy: -157.155 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.675 local terms energy: -72.408814 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -195.194856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.194856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.194856 (E_RNA) where: Base-Base interactions energy: -116.574 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.003 local terms energy: -78.617511 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -203.322460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.322460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.322460 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -53.035 Base-Backbone interact. energy: -0.136 local terms energy: -70.458535 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -7.016 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -150.413490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.413490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.413490 (E_RNA) where: Base-Base interactions energy: -98.728 where: short stacking energy: -42.282 Base-Backbone interact. energy: -0.383 local terms energy: -51.302154 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -101.107961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.107961 (E_RNA) where: Base-Base interactions energy: -35.195 where: short stacking energy: -25.653 Base-Backbone interact. energy: 1.464 local terms energy: -67.376664 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -85.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.768254 (E_RNA) where: Base-Base interactions energy: -36.731 where: short stacking energy: -20.236 Base-Backbone interact. energy: -0.484 local terms energy: -48.553720 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -81.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.970118 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -18.870 Base-Backbone interact. energy: -0.312 local terms energy: -51.171713 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -247.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.189244 (E_RNA) where: Base-Base interactions energy: -157.033 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.102 local terms energy: -90.054197 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -241.331023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.331023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.331023 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.108 local terms energy: -83.611845 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.008 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: 328 Temperature: 1.000000 Total energy: -242.197803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.197803 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.199 local terms energy: -83.156480 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -219.829196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.829196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.829196 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -57.641 Base-Backbone interact. energy: -0.266 local terms energy: -71.944812 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -225.167398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.167398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.167398 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.037 local terms energy: -75.485887 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -183.122693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.122693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.122693 (E_RNA) where: Base-Base interactions energy: -108.878 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.070 local terms energy: -74.173841 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -109.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.464614 (E_RNA) where: Base-Base interactions energy: -44.850 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.317 local terms energy: -64.297220 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -156.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.811799 (E_RNA) where: Base-Base interactions energy: -94.117 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.135 local terms energy: -62.559810 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -85.264878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264878 (E_RNA) where: Base-Base interactions energy: -33.476 where: short stacking energy: -25.094 Base-Backbone interact. energy: -1.502 local terms energy: -50.286660 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -90.044597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.044597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.044597 (E_RNA) where: Base-Base interactions energy: -35.755 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.101 local terms energy: -54.188413 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -249.160832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.160832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.160832 (E_RNA) where: Base-Base interactions energy: -159.128 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.012 local terms energy: -90.020533 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -19.809 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -252.583423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.583423 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.788 local terms energy: -82.680297 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -229.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.837375 (E_RNA) where: Base-Base interactions energy: -158.256 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.501 local terms energy: -71.080843 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -9.431 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -224.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468284 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -61.403 Base-Backbone interact. energy: -0.410 local terms energy: -79.689162 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.293 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -202.041460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.041460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.041460 (E_RNA) where: Base-Base interactions energy: -133.830 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.719 local terms energy: -67.492640 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -14.729 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -185.676668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.676668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.676668 (E_RNA) where: Base-Base interactions energy: -107.296 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.874 local terms energy: -77.507113 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -20.555 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: 329 Temperature: 1.200000 Total energy: -110.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953886 (E_RNA) where: Base-Base interactions energy: -43.649 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.414 local terms energy: -66.890532 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.257 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -159.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.131987 (E_RNA) where: Base-Base interactions energy: -86.421 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.398 local terms energy: -72.312849 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.805392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.805392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.805392 (E_RNA) where: Base-Base interactions energy: -30.268 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.131 local terms energy: -59.406386 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -77.015999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.015999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.015999 (E_RNA) where: Base-Base interactions energy: -24.047 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.094 local terms energy: -52.875881 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -241.830887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.830887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830887 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -64.388 Base-Backbone interact. energy: 1.045 local terms energy: -80.332625 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -238.753081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.753081 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.564 local terms energy: -77.180267 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -251.339936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.339936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.339936 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -74.388 Base-Backbone interact. energy: -1.192 local terms energy: -81.569091 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -18.977 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -219.481629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.481629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.481629 (E_RNA) where: Base-Base interactions energy: -151.148 where: short stacking energy: -62.461 Base-Backbone interact. energy: 0.981 local terms energy: -69.313719 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -4.404 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -212.159925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159925 (E_RNA) where: Base-Base interactions energy: -139.126 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.075 local terms energy: -72.958552 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -15.800 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -180.086172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.086172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.086172 (E_RNA) where: Base-Base interactions energy: -118.252 where: short stacking energy: -45.889 Base-Backbone interact. energy: 0.023 local terms energy: -61.857314 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -165.777219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.777219 (E_RNA) where: Base-Base interactions energy: -92.206 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.200 local terms energy: -73.371775 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -96.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.641109 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.020 local terms energy: -53.213226 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -93.912259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912259 (E_RNA) where: Base-Base interactions energy: -37.115 where: short stacking energy: -28.183 Base-Backbone interact. energy: -0.752 local terms energy: -56.044648 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -84.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.812362 (E_RNA) where: Base-Base interactions energy: -27.388 where: short stacking energy: -24.558 Base-Backbone interact. energy: 0.816 local terms energy: -58.240350 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -237.336148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.336148 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -69.608 Base-Backbone interact. energy: -1.275 local terms energy: -77.605791 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -252.422760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422760 (E_RNA) where: Base-Base interactions energy: -163.643 where: short stacking energy: -67.518 Base-Backbone interact. energy: -1.919 local terms energy: -86.860506 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -20.523 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: 331 Temperature: 1.000000 Total energy: -242.245525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.245525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.245525 (E_RNA) where: Base-Base interactions energy: -159.165 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.684 local terms energy: -82.397118 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -213.828769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.828769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.828769 (E_RNA) where: Base-Base interactions energy: -130.682 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.386 local terms energy: -82.760926 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -17.953 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -213.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.951276 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -55.741 Base-Backbone interact. energy: -0.063 local terms energy: -68.944644 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -0.617 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -176.487371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.487371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.487371 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.109 local terms energy: -66.171900 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -12.431 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -199.031537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.031537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.031537 (E_RNA) where: Base-Base interactions energy: -133.665 where: short stacking energy: -51.611 Base-Backbone interact. energy: -1.365 local terms energy: -64.001048 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -82.446185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.446185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.446185 (E_RNA) where: Base-Base interactions energy: -25.768 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.171 local terms energy: -56.507290 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -98.909008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.909008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.909008 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -24.756 Base-Backbone interact. energy: -0.060 local terms energy: -57.960142 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -77.553445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.553445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.553445 (E_RNA) where: Base-Base interactions energy: -23.732 where: short stacking energy: -23.732 Base-Backbone interact. energy: -0.196 local terms energy: -53.625045 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: 2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -254.019601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019601 (E_RNA) where: Base-Base interactions energy: -163.967 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.917 local terms energy: -89.135698 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -240.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891628 (E_RNA) where: Base-Base interactions energy: -162.692 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.196 local terms energy: -78.003696 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -16.883 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: 332 Temperature: 1.000000 Total energy: -241.432800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.432800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.432800 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.120 local terms energy: -77.962230 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -220.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.316606 (E_RNA) where: Base-Base interactions energy: -131.275 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.859 local terms energy: -88.182871 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.877 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -194.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.059331 (E_RNA) where: Base-Base interactions energy: -111.986 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.108 local terms energy: -81.965407 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -17.099 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -214.415283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.415283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.415283 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.231 local terms energy: -76.368181 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -9.841 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -199.006288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006288 (E_RNA) where: Base-Base interactions energy: -121.042 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.028 local terms energy: -77.935629 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -106.897429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.897429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.897429 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.069 local terms energy: -66.691573 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -88.112547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.112547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.112547 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -30.270 Base-Backbone interact. energy: 0.323 local terms energy: -49.884017 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -92.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.886612 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -30.234 Base-Backbone interact. energy: -1.336 local terms energy: -60.897363 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -251.027980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.027980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.027980 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -71.023 Base-Backbone interact. energy: -1.693 local terms energy: -87.315001 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -25.491 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -248.391932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.391932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.391932 (E_RNA) where: Base-Base interactions energy: -164.400 where: short stacking energy: -69.003 Base-Backbone interact. energy: -0.185 local terms energy: -83.806936 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -229.422000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422000 (E_RNA) where: Base-Base interactions energy: -148.451 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.133 local terms energy: -80.838328 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -18.499 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -205.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774325 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -64.367 Base-Backbone interact. energy: -0.252 local terms energy: -74.055309 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -218.866111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.866111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.866111 (E_RNA) where: Base-Base interactions energy: -149.512 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.357 local terms energy: -68.996965 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -177.424206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.424206 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.753 local terms energy: -71.304288 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -11.067 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -201.798468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.798468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.798468 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.474 local terms energy: -69.348847 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -6.843 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -89.045077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045077 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -23.040 Base-Backbone interact. energy: 0.050 local terms energy: -57.230821 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -85.345110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345110 (E_RNA) where: Base-Base interactions energy: -22.545 where: short stacking energy: -19.962 Base-Backbone interact. energy: 0.995 local terms energy: -63.794557 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -8.189 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -84.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.667184 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -36.312 Base-Backbone interact. energy: 0.840 local terms energy: -48.626880 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -260.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.236635 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.337 local terms energy: -79.633926 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -244.576321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.576321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.576321 (E_RNA) where: Base-Base interactions energy: -161.813 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.126 local terms energy: -82.636897 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -20.045 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -236.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.839715 (E_RNA) where: Base-Base interactions energy: -170.556 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.133 local terms energy: -66.150926 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -188.319752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.319752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.319752 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -55.682 Base-Backbone interact. energy: -0.432 local terms energy: -78.708200 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -191.940029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.940029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.940029 (E_RNA) where: Base-Base interactions energy: -110.730 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.233 local terms energy: -80.977658 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -16.658 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -185.017171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.017171 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.124 local terms energy: -60.714938 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -158.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.139578 (E_RNA) where: Base-Base interactions energy: -97.269 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.721 local terms energy: -60.149659 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -92.475388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.475388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475388 (E_RNA) where: Base-Base interactions energy: -36.515 where: short stacking energy: -20.917 Base-Backbone interact. energy: -0.395 local terms energy: -55.565859 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -85.130590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.130590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.130590 (E_RNA) where: Base-Base interactions energy: -25.031 where: short stacking energy: -21.474 Base-Backbone interact. energy: 0.315 local terms energy: -60.414237 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -9.928 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -76.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.583128 (E_RNA) where: Base-Base interactions energy: -23.824 where: short stacking energy: -23.824 Base-Backbone interact. energy: -0.305 local terms energy: -52.454542 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -0.980 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -251.266935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.266935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.266935 (E_RNA) where: Base-Base interactions energy: -162.835 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.933 local terms energy: -87.498693 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -20.524 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -237.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.840791 (E_RNA) where: Base-Base interactions energy: -168.801 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.049 local terms energy: -68.990728 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -243.476911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.476911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.476911 (E_RNA) where: Base-Base interactions energy: -169.754 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.024 local terms energy: -73.699102 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -19.370 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: 335 Temperature: 1.050000 Total energy: -196.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.556423 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -59.917 Base-Backbone interact. energy: -1.147 local terms energy: -69.246350 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -190.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.378433 (E_RNA) where: Base-Base interactions energy: -118.143 where: short stacking energy: -59.509 Base-Backbone interact. energy: -0.200 local terms energy: -72.035461 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -163.389703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.389703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.389703 (E_RNA) where: Base-Base interactions energy: -93.390 where: short stacking energy: -49.639 Base-Backbone interact. energy: 0.899 local terms energy: -70.898406 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -9.897 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -126.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.698849 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.173 local terms energy: -57.648394 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -96.572167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.572167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.572167 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -36.068 Base-Backbone interact. energy: -0.102 local terms energy: -58.628228 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -11.237 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -95.028152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.028152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.028152 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -37.305 Base-Backbone interact. energy: -0.027 local terms energy: -57.696327 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -86.724734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.724734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.724734 (E_RNA) where: Base-Base interactions energy: -29.698 where: short stacking energy: -25.578 Base-Backbone interact. energy: 0.839 local terms energy: -57.866128 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -246.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045379 (E_RNA) where: Base-Base interactions energy: -160.644 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.063 local terms energy: -85.338097 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.509 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -241.453049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.453049 (E_RNA) where: Base-Base interactions energy: -166.576 where: short stacking energy: -65.370 Base-Backbone interact. energy: -2.315 local terms energy: -72.562242 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -203.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.227251 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.077 local terms energy: -79.537806 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -216.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376197 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -62.216 Base-Backbone interact. energy: 0.254 local terms energy: -68.410345 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -182.090215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.090215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.090215 (E_RNA) where: Base-Base interactions energy: -109.876 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.193 local terms energy: -72.021226 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -162.804755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.804755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.804755 (E_RNA) where: Base-Base interactions energy: -93.931 where: short stacking energy: -43.296 Base-Backbone interact. energy: 0.197 local terms energy: -69.070138 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -103.287898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.287898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.287898 (E_RNA) where: Base-Base interactions energy: -40.082 where: short stacking energy: -20.954 Base-Backbone interact. energy: -0.017 local terms energy: -63.189350 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -102.807561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807561 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -37.002 Base-Backbone interact. energy: 0.956 local terms energy: -52.132374 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -92.812708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.812708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.812708 (E_RNA) where: Base-Base interactions energy: -28.189 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.534 local terms energy: -64.089023 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -5.450 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -91.297870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.297870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.297870 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -22.094 Base-Backbone interact. energy: -0.448 local terms energy: -51.398131 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -244.525552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.525552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.525552 (E_RNA) where: Base-Base interactions energy: -156.353 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.109 local terms energy: -88.063710 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.065 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -241.578911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.578911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.578911 (E_RNA) where: Base-Base interactions energy: -157.621 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.200 local terms energy: -83.758176 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.465 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -206.746711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.746711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.746711 (E_RNA) where: Base-Base interactions energy: -125.807 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.004 local terms energy: -80.935831 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.286 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -215.200161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.200161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200161 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.032 local terms energy: -85.694519 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -13.680 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -218.829976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.829976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.829976 (E_RNA) where: Base-Base interactions energy: -138.988 where: short stacking energy: -58.143 Base-Backbone interact. energy: -0.337 local terms energy: -79.504933 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -158.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.027934 (E_RNA) where: Base-Base interactions energy: -104.955 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.094 local terms energy: -52.978851 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -4.296 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -90.244905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.244905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.244905 (E_RNA) where: Base-Base interactions energy: -30.475 where: short stacking energy: -24.450 Base-Backbone interact. energy: 0.414 local terms energy: -60.184090 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -108.900210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.900210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.900210 (E_RNA) where: Base-Base interactions energy: -39.061 where: short stacking energy: -39.061 Base-Backbone interact. energy: 0.305 local terms energy: -70.144176 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -12.451 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -90.693889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.693889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.693889 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.231 local terms energy: -55.903116 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.846251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.846251 (E_RNA) where: Base-Base interactions energy: -43.652 where: short stacking energy: -16.302 Base-Backbone interact. energy: -0.398 local terms energy: -42.796792 where: bonds (distance) C4'-P energy: -7.749 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: 0.976 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -247.540554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.540554 (E_RNA) where: Base-Base interactions energy: -156.488 where: short stacking energy: -65.372 Base-Backbone interact. energy: -1.782 local terms energy: -89.270616 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -19.891 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -233.456008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456008 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.102 local terms energy: -80.255849 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -19.804 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -215.336712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.336712 (E_RNA) where: Base-Base interactions energy: -140.704 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.102 local terms energy: -74.531112 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -209.611863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.611863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.611863 (E_RNA) where: Base-Base interactions energy: -132.084 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.287 local terms energy: -77.241006 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.199 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -224.359122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.359122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.359122 (E_RNA) where: Base-Base interactions energy: -143.475 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.039 local terms energy: -80.845507 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -159.096325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.096325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.096325 (E_RNA) where: Base-Base interactions energy: -98.066 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.142 local terms energy: -60.888575 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -8.407 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -105.495616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495616 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -31.323 Base-Backbone interact. energy: 2.368 local terms energy: -61.538202 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -100.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.511411 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.189 local terms energy: -51.598681 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -9.246 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -86.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.211655 (E_RNA) where: Base-Base interactions energy: -38.492 where: short stacking energy: -21.457 Base-Backbone interact. energy: -0.344 local terms energy: -47.376264 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -89.737040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.737040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.737040 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.557 local terms energy: -48.416431 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -254.003029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.003029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.003029 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.137 local terms energy: -83.384474 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -17.805 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -230.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.134814 (E_RNA) where: Base-Base interactions energy: -147.925 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.109 local terms energy: -82.101604 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -210.225854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.225854 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -59.379 Base-Backbone interact. energy: -1.100 local terms energy: -74.848559 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -218.367447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367447 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -62.368 Base-Backbone interact. energy: 0.095 local terms energy: -71.059022 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -190.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.007899 (E_RNA) where: Base-Base interactions energy: -109.665 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.151 local terms energy: -80.191717 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -13.894 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -155.494871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.494871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.494871 (E_RNA) where: Base-Base interactions energy: -92.636 where: short stacking energy: -44.232 Base-Backbone interact. energy: 0.959 local terms energy: -63.818079 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -108.824990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824990 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -36.166 Base-Backbone interact. energy: -0.074 local terms energy: -68.481277 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -91.905014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.905014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.905014 (E_RNA) where: Base-Base interactions energy: -38.630 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.263 local terms energy: -53.012459 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.501 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -98.194839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.194839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194839 (E_RNA) where: Base-Base interactions energy: -33.110 where: short stacking energy: -26.347 Base-Backbone interact. energy: -0.822 local terms energy: -64.263564 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -90.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.973784 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.186 local terms energy: -57.678758 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -240.049617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.049617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.049617 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -60.536 Base-Backbone interact. energy: 0.252 local terms energy: -84.918258 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.160 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -233.019371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.019371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.019371 (E_RNA) where: Base-Base interactions energy: -152.100 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.120 local terms energy: -80.799120 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -13.197 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -233.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530993 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.354 local terms energy: -88.775164 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -17.220 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: 340 Temperature: 1.050000 Total energy: -210.578876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578876 (E_RNA) where: Base-Base interactions energy: -133.965 where: short stacking energy: -64.611 Base-Backbone interact. energy: 1.506 local terms energy: -78.119756 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -180.334607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.334607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.334607 (E_RNA) where: Base-Base interactions energy: -114.274 where: short stacking energy: -58.804 Base-Backbone interact. energy: -0.071 local terms energy: -65.990178 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.048 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -167.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.419970 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.799 local terms energy: -66.798238 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.673 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -91.610130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.610130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.610130 (E_RNA) where: Base-Base interactions energy: -21.520 where: short stacking energy: -20.825 Base-Backbone interact. energy: 0.771 local terms energy: -70.860837 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -90.512246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.512246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.512246 (E_RNA) where: Base-Base interactions energy: -27.832 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.185 local terms energy: -62.495081 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -100.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.387629 (E_RNA) where: Base-Base interactions energy: -38.270 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.294 local terms energy: -61.824049 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -80.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.155840 (E_RNA) where: Base-Base interactions energy: -29.182 where: short stacking energy: -24.664 Base-Backbone interact. energy: -0.154 local terms energy: -50.819108 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: 0.112 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -234.458844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458844 (E_RNA) where: Base-Base interactions energy: -157.996 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.555 local terms energy: -75.907910 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -241.068044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.068044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068044 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.549 local terms energy: -79.324523 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -18.910 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -238.922840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.922840 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.217 local terms energy: -80.663979 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -193.105168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.105168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.105168 (E_RNA) where: Base-Base interactions energy: -110.349 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.039 local terms energy: -82.717243 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -180.860906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.860906 (E_RNA) where: Base-Base interactions energy: -104.477 where: short stacking energy: -54.241 Base-Backbone interact. energy: 0.591 local terms energy: -76.974367 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.973 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -160.399250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.399250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.399250 (E_RNA) where: Base-Base interactions energy: -94.390 where: short stacking energy: -47.927 Base-Backbone interact. energy: -0.163 local terms energy: -65.846582 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -99.432017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.432017 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -34.815 Base-Backbone interact. energy: 1.791 local terms energy: -56.761464 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -102.922290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.922290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.922290 (E_RNA) where: Base-Base interactions energy: -44.418 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.077 local terms energy: -58.427303 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -98.341409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.341409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.341409 (E_RNA) where: Base-Base interactions energy: -34.789 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.240 local terms energy: -63.312386 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -87.056109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.056109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.056109 (E_RNA) where: Base-Base interactions energy: -36.605 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.358 local terms energy: -50.093165 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: 2.140 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -245.989497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.989497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.989497 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.265 local terms energy: -73.258373 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -17.552 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -236.937334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937334 (E_RNA) where: Base-Base interactions energy: -151.189 where: short stacking energy: -72.427 Base-Backbone interact. energy: -0.067 local terms energy: -85.681188 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.536 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -234.349443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.349443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.349443 (E_RNA) where: Base-Base interactions energy: -155.588 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.222 local terms energy: -78.538954 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -23.796 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -166.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.053500 (E_RNA) where: Base-Base interactions energy: -90.493 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.253 local terms energy: -75.308114 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -186.873369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.873369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.873369 (E_RNA) where: Base-Base interactions energy: -106.138 where: short stacking energy: -58.707 Base-Backbone interact. energy: -1.698 local terms energy: -79.037584 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -159.706188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.706188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.706188 (E_RNA) where: Base-Base interactions energy: -96.704 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.025 local terms energy: -62.977371 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -85.790908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.790908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.790908 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -16.721 Base-Backbone interact. energy: -0.714 local terms energy: -54.058363 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -107.206926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.206926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206926 (E_RNA) where: Base-Base interactions energy: -45.826 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.106 local terms energy: -61.274409 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -105.491670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.491670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.491670 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -17.080 Base-Backbone interact. energy: -0.191 local terms energy: -63.690171 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -77.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.352027 (E_RNA) where: Base-Base interactions energy: -22.777 where: short stacking energy: -12.709 Base-Backbone interact. energy: -0.243 local terms energy: -54.332503 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -240.617021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.617021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.617021 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.754 local terms energy: -81.170860 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -7.866 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -233.613938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.613938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.613938 (E_RNA) where: Base-Base interactions energy: -155.012 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.107 local terms energy: -78.494729 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -9.064 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -223.592905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.592905 (E_RNA) where: Base-Base interactions energy: -138.710 where: short stacking energy: -62.266 Base-Backbone interact. energy: -1.693 local terms energy: -83.190440 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -10.795 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -189.307924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307924 (E_RNA) where: Base-Base interactions energy: -116.284 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.050 local terms energy: -72.974494 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -201.025653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.025653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.025653 (E_RNA) where: Base-Base interactions energy: -125.117 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.278 local terms energy: -75.630913 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -21.450 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -111.031465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.031465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.031465 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.448 local terms energy: -58.800970 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -152.949900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.949900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.949900 (E_RNA) where: Base-Base interactions energy: -96.558 where: short stacking energy: -50.408 Base-Backbone interact. energy: 6.527 local terms energy: -62.919241 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -9.892 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -103.955333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.955333 (E_RNA) where: Base-Base interactions energy: -35.222 where: short stacking energy: -36.122 Base-Backbone interact. energy: -0.256 local terms energy: -68.477068 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -97.209036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.209036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.209036 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.427 local terms energy: -51.062701 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -4.814 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -94.037461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.037461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.037461 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.202 local terms energy: -61.043727 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -248.666204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.666204 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -57.596 Base-Backbone interact. energy: -1.154 local terms energy: -88.550040 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.993 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -222.151009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.151009 (E_RNA) where: Base-Base interactions energy: -146.896 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.006 local terms energy: -75.249860 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -11.091 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -222.222567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.222567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.222567 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -57.172 Base-Backbone interact. energy: 0.386 local terms energy: -84.068947 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -11.535 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -212.018223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.018223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.018223 (E_RNA) where: Base-Base interactions energy: -136.887 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.120 local terms energy: -75.011444 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -14.957 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -201.925742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925742 (E_RNA) where: Base-Base interactions energy: -119.357 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.029 local terms energy: -82.538897 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -109.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.705605 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.646 local terms energy: -54.527858 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -154.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587858 (E_RNA) where: Base-Base interactions energy: -85.339 where: short stacking energy: -41.579 Base-Backbone interact. energy: -0.000 local terms energy: -69.248361 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -5.592 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -114.247867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.247867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.247867 (E_RNA) where: Base-Base interactions energy: -56.266 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.993 local terms energy: -56.988921 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -91.764504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.764504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.764504 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -28.910 Base-Backbone interact. energy: 2.350 local terms energy: -51.873215 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -88.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.538963 (E_RNA) where: Base-Base interactions energy: -42.660 where: short stacking energy: -29.877 Base-Backbone interact. energy: -1.086 local terms energy: -44.793220 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -263.047624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.047624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.047624 (E_RNA) where: Base-Base interactions energy: -180.134 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.230 local terms energy: -82.683403 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -9.798 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -230.008279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.008279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.008279 (E_RNA) where: Base-Base interactions energy: -158.462 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.715 local terms energy: -70.831442 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -219.252562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.252562 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -55.860 Base-Backbone interact. energy: 0.219 local terms energy: -61.561916 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -8.706 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -194.161150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.161150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.161150 (E_RNA) where: Base-Base interactions energy: -111.414 where: short stacking energy: -48.873 Base-Backbone interact. energy: 0.023 local terms energy: -82.770638 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -17.960 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -186.494587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.494587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.494587 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.020 local terms energy: -72.562449 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -166.611995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.611995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.611995 (E_RNA) where: Base-Base interactions energy: -94.309 where: short stacking energy: -48.734 Base-Backbone interact. energy: -1.033 local terms energy: -71.270525 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -98.416609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.416609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.416609 (E_RNA) where: Base-Base interactions energy: -57.023 where: short stacking energy: -36.356 Base-Backbone interact. energy: 0.460 local terms energy: -41.853756 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -113.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.955442 (E_RNA) where: Base-Base interactions energy: -61.623 where: short stacking energy: -29.352 Base-Backbone interact. energy: 1.180 local terms energy: -53.512076 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -96.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.103488 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.952 local terms energy: -56.975762 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -70.093096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.093096 (E_RNA) where: Base-Base interactions energy: -15.236 where: short stacking energy: -4.291 Base-Backbone interact. energy: -0.626 local terms energy: -54.231478 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: 6.253 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -258.669299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669299 (E_RNA) where: Base-Base interactions energy: -175.354 where: short stacking energy: -69.972 Base-Backbone interact. energy: -1.103 local terms energy: -82.211859 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -19.457 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -233.490631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.490631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.490631 (E_RNA) where: Base-Base interactions energy: -158.914 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.123 local terms energy: -74.453268 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -228.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041162 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.173 local terms energy: -78.763506 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -16.319 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -196.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591182 (E_RNA) where: Base-Base interactions energy: -123.473 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.075 local terms energy: -73.042966 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -170.435292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.435292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.435292 (E_RNA) where: Base-Base interactions energy: -104.305 where: short stacking energy: -44.369 Base-Backbone interact. energy: 0.507 local terms energy: -66.637241 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -176.913603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.913603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.913603 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -50.793 Base-Backbone interact. energy: 1.463 local terms energy: -75.676474 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -122.749807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.749807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.749807 (E_RNA) where: Base-Base interactions energy: -64.206 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.225 local terms energy: -58.318752 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -98.831667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.831667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.831667 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.156 local terms energy: -51.321996 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.415 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: 346 Temperature: 1.300000 Total energy: -89.775278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.775278 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.467 local terms energy: -58.794454 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: 3.287 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -86.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.642998 (E_RNA) where: Base-Base interactions energy: -27.266 where: short stacking energy: -27.228 Base-Backbone interact. energy: -0.152 local terms energy: -59.224676 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: 0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -255.096530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.096530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.096530 (E_RNA) where: Base-Base interactions energy: -169.665 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.173 local terms energy: -85.258850 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -235.088339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.088339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.088339 (E_RNA) where: Base-Base interactions energy: -153.960 where: short stacking energy: -58.355 Base-Backbone interact. energy: -1.575 local terms energy: -79.553172 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -226.232075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.232075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.232075 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.169 local terms energy: -75.191975 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -17.054 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -188.429064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429064 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.062 local terms energy: -73.894418 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -8.507 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -197.359637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359637 (E_RNA) where: Base-Base interactions energy: -124.241 where: short stacking energy: -41.904 Base-Backbone interact. energy: -0.082 local terms energy: -73.036954 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -14.961 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -144.771449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.771449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.771449 (E_RNA) where: Base-Base interactions energy: -84.558 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.094 local terms energy: -60.119405 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -120.293743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.293743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.293743 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -25.657 Base-Backbone interact. energy: -1.590 local terms energy: -64.069895 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -93.854406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.854406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.854406 (E_RNA) where: Base-Base interactions energy: -25.788 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.354 local terms energy: -67.711957 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -92.813928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.813928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813928 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -31.026 Base-Backbone interact. energy: -1.142 local terms energy: -47.545535 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -85.114635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.114635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.114635 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -19.625 Base-Backbone interact. energy: -0.170 local terms energy: -54.441891 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -246.363576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.363576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.363576 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -63.230 Base-Backbone interact. energy: -1.278 local terms energy: -82.167354 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -11.997 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -232.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002217 (E_RNA) where: Base-Base interactions energy: -157.698 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.128 local terms energy: -74.176485 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -179.593643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.593643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.593643 (E_RNA) where: Base-Base interactions energy: -94.840 where: short stacking energy: -52.986 Base-Backbone interact. energy: -0.016 local terms energy: -84.737681 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -213.775459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.775459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.775459 (E_RNA) where: Base-Base interactions energy: -138.641 where: short stacking energy: -52.982 Base-Backbone interact. energy: -0.401 local terms energy: -74.733405 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -8.875 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -200.994099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.994099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.994099 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.085 local terms energy: -73.387155 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -162.845435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.845435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.845435 (E_RNA) where: Base-Base interactions energy: -96.107 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.292 local terms energy: -66.446398 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -96.150843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.150843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.150843 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.142 local terms energy: -59.724790 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -98.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.839715 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -32.053 Base-Backbone interact. energy: 0.955 local terms energy: -55.343835 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -8.127 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -97.310155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.310155 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -27.936 Base-Backbone interact. energy: 0.802 local terms energy: -54.399795 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -99.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.241831 (E_RNA) where: Base-Base interactions energy: -43.853 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.914 local terms energy: -54.474057 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -252.618684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.618684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.618684 (E_RNA) where: Base-Base interactions energy: -170.600 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.517 local terms energy: -81.501984 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -237.635274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635274 (E_RNA) where: Base-Base interactions energy: -154.947 where: short stacking energy: -66.420 Base-Backbone interact. energy: 1.276 local terms energy: -83.963608 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -187.493310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.493310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.493310 (E_RNA) where: Base-Base interactions energy: -111.567 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.130 local terms energy: -75.796727 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -225.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.795602 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.098 local terms energy: -74.648336 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -215.178472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.178472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.178472 (E_RNA) where: Base-Base interactions energy: -127.377 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.115 local terms energy: -87.686011 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -19.964 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -168.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.316479 (E_RNA) where: Base-Base interactions energy: -102.705 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.058 local terms energy: -65.553817 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -90.617638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.617638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.617638 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -25.527 Base-Backbone interact. energy: -0.177 local terms energy: -58.283045 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -88.437847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437847 (E_RNA) where: Base-Base interactions energy: -23.941 where: short stacking energy: -22.812 Base-Backbone interact. energy: -0.072 local terms energy: -64.424313 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -90.996706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.996706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996706 (E_RNA) where: Base-Base interactions energy: -28.661 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.082 local terms energy: -62.254145 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -94.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717159 (E_RNA) where: Base-Base interactions energy: -34.206 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.168 local terms energy: -60.343762 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -244.353754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.353754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353754 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -59.364 Base-Backbone interact. energy: -0.245 local terms energy: -91.349459 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -254.261215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.261215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.261215 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -59.141 Base-Backbone interact. energy: -0.322 local terms energy: -84.171829 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -18.628 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -220.996684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.996684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.996684 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.957 local terms energy: -67.348141 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -176.434325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.434325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.434325 (E_RNA) where: Base-Base interactions energy: -113.922 where: short stacking energy: -59.356 Base-Backbone interact. energy: -0.110 local terms energy: -62.402272 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -175.279337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.279337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.279337 (E_RNA) where: Base-Base interactions energy: -112.291 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.241 local terms energy: -62.747243 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -205.505765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.505765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.505765 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.178 local terms energy: -83.604438 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -105.441143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441143 (E_RNA) where: Base-Base interactions energy: -55.914 where: short stacking energy: -25.202 Base-Backbone interact. energy: -1.752 local terms energy: -47.774563 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -5.537 flat angles P-C4'-P energy: -7.701 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -99.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.740167 (E_RNA) where: Base-Base interactions energy: -55.539 where: short stacking energy: -17.203 Base-Backbone interact. energy: -0.038 local terms energy: -44.162978 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -95.843207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.843207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.843207 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.202 local terms energy: -57.971176 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -87.473701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.473701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.473701 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -22.449 Base-Backbone interact. energy: 0.202 local terms energy: -50.835487 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -236.978324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.978324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.978324 (E_RNA) where: Base-Base interactions energy: -152.937 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.412 local terms energy: -83.628875 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -251.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.891180 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.434 local terms energy: -87.690055 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -227.275360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.275360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.275360 (E_RNA) where: Base-Base interactions energy: -138.596 where: short stacking energy: -57.152 Base-Backbone interact. energy: 0.175 local terms energy: -88.854093 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -197.439782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.439782 (E_RNA) where: Base-Base interactions energy: -121.705 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.062 local terms energy: -75.673226 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -167.515777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.515777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515777 (E_RNA) where: Base-Base interactions energy: -109.362 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.167 local terms energy: -57.987574 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -185.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.055566 (E_RNA) where: Base-Base interactions energy: -107.065 where: short stacking energy: -51.820 Base-Backbone interact. energy: -0.101 local terms energy: -77.889081 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -14.898 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: 351 Temperature: 1.200000 Total energy: -133.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.486887 (E_RNA) where: Base-Base interactions energy: -78.657 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.528 local terms energy: -54.301864 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -95.477270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.477270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.477270 (E_RNA) where: Base-Base interactions energy: -28.318 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.161 local terms energy: -66.998792 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -6.195 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -86.835689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.835689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.835689 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -30.012 Base-Backbone interact. energy: 1.215 local terms energy: -58.038698 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -97.215617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.215617 (E_RNA) where: Base-Base interactions energy: -27.779 where: short stacking energy: -24.502 Base-Backbone interact. energy: -0.057 local terms energy: -69.379660 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -239.591353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.591353 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -60.205 Base-Backbone interact. energy: -0.263 local terms energy: -85.076482 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -236.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476594 (E_RNA) where: Base-Base interactions energy: -156.549 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.008 local terms energy: -79.919161 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -186.339047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.339047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.339047 (E_RNA) where: Base-Base interactions energy: -111.519 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.207 local terms energy: -74.613038 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -218.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.834482 (E_RNA) where: Base-Base interactions energy: -144.473 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.178 local terms energy: -74.184202 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -11.991 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -195.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.155305 (E_RNA) where: Base-Base interactions energy: -108.266 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.049 local terms energy: -86.840216 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -22.269 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -160.612994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.612994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.612994 (E_RNA) where: Base-Base interactions energy: -98.517 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.172 local terms energy: -61.924575 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -129.376829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.376829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.376829 (E_RNA) where: Base-Base interactions energy: -81.528 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.160 local terms energy: -47.689066 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -88.803282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.803282 (E_RNA) where: Base-Base interactions energy: -34.666 where: short stacking energy: -24.220 Base-Backbone interact. energy: -1.158 local terms energy: -52.979088 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.785 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -86.696057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.696057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.696057 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -26.036 Base-Backbone interact. energy: -0.502 local terms energy: -56.696852 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -76.675031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.675031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.675031 (E_RNA) where: Base-Base interactions energy: -21.046 where: short stacking energy: -21.046 Base-Backbone interact. energy: -0.013 local terms energy: -55.616241 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -240.398308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.398308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.398308 (E_RNA) where: Base-Base interactions energy: -161.834 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.161 local terms energy: -78.403145 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -231.748482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.748482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.748482 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.093 local terms energy: -86.787495 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -14.280 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -184.503569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.503569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.503569 (E_RNA) where: Base-Base interactions energy: -110.690 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.087 local terms energy: -73.726663 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -223.769161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769161 (E_RNA) where: Base-Base interactions energy: -148.949 where: short stacking energy: -62.646 Base-Backbone interact. energy: 0.504 local terms energy: -75.323602 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -193.225408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.225408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.225408 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.059 local terms energy: -76.088241 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -160.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.789205 (E_RNA) where: Base-Base interactions energy: -92.673 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.469 local terms energy: -67.646946 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -13.799 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -102.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013323 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.387 local terms energy: -58.800362 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -92.059229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.059229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.059229 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.499 local terms energy: -52.535963 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -78.741342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.741342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.741342 (E_RNA) where: Base-Base interactions energy: -30.723 where: short stacking energy: -12.703 Base-Backbone interact. energy: -0.308 local terms energy: -47.710220 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: 0.460 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -94.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.248230 (E_RNA) where: Base-Base interactions energy: -32.413 where: short stacking energy: -27.741 Base-Backbone interact. energy: -0.479 local terms energy: -61.356341 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -228.477117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477117 (E_RNA) where: Base-Base interactions energy: -156.262 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.991 local terms energy: -71.224888 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -13.176 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -250.779647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.779647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.779647 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.177 local terms energy: -76.304823 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -17.118 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -220.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131986 (E_RNA) where: Base-Base interactions energy: -145.186 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.010 local terms energy: -74.936238 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.354 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -218.870560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870560 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.032 local terms energy: -86.859735 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -206.332715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.332715 (E_RNA) where: Base-Base interactions energy: -125.815 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.053 local terms energy: -80.464568 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -157.527665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.527665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527665 (E_RNA) where: Base-Base interactions energy: -93.616 where: short stacking energy: -48.214 Base-Backbone interact. energy: -0.152 local terms energy: -63.759311 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -100.819105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.819105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.819105 (E_RNA) where: Base-Base interactions energy: -52.476 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.237 local terms energy: -48.105841 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -91.135614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.135614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.135614 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -32.333 Base-Backbone interact. energy: -0.238 local terms energy: -57.009305 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -96.095955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.095955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.095955 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -14.604 Base-Backbone interact. energy: 1.482 local terms energy: -52.758114 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -7.830 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -90.715503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.715503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.715503 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.340 local terms energy: -47.580848 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -238.143547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.143547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.143547 (E_RNA) where: Base-Base interactions energy: -155.313 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.135 local terms energy: -82.695226 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -15.338 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -242.408742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.408742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408742 (E_RNA) where: Base-Base interactions energy: -158.369 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.458 local terms energy: -83.581772 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -223.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115646 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.283 local terms energy: -72.365913 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -206.651922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.651922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651922 (E_RNA) where: Base-Base interactions energy: -120.631 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.015 local terms energy: -86.005406 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -193.044869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.044869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.044869 (E_RNA) where: Base-Base interactions energy: -114.692 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.050 local terms energy: -78.303169 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -157.225315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.225315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.225315 (E_RNA) where: Base-Base interactions energy: -85.829 where: short stacking energy: -47.503 Base-Backbone interact. energy: -0.738 local terms energy: -70.658939 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -111.931556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.931556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.931556 (E_RNA) where: Base-Base interactions energy: -54.819 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.449 local terms energy: -56.662997 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -160.452906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.452906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.452906 (E_RNA) where: Base-Base interactions energy: -94.671 where: short stacking energy: -51.077 Base-Backbone interact. energy: -0.219 local terms energy: -65.562840 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -9.434 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -88.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.240037 (E_RNA) where: Base-Base interactions energy: -37.172 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.223 local terms energy: -50.845387 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -85.171986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.171986 (E_RNA) where: Base-Base interactions energy: -32.538 where: short stacking energy: -28.322 Base-Backbone interact. energy: -0.735 local terms energy: -51.898964 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -260.089199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.089199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.089199 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -63.983 Base-Backbone interact. energy: -0.747 local terms energy: -83.158967 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -226.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105868 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -52.738 Base-Backbone interact. energy: -1.110 local terms energy: -75.097101 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -231.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.866217 (E_RNA) where: Base-Base interactions energy: -155.936 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.120 local terms energy: -75.810014 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -218.935752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.935752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.935752 (E_RNA) where: Base-Base interactions energy: -136.676 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.319 local terms energy: -81.940409 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -18.162 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -159.843950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.843950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.843950 (E_RNA) where: Base-Base interactions energy: -94.640 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.165 local terms energy: -65.038853 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -187.228837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.228837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.228837 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.116 local terms energy: -68.170459 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -14.153 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -174.138397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.138397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.138397 (E_RNA) where: Base-Base interactions energy: -94.051 where: short stacking energy: -49.985 Base-Backbone interact. energy: -0.030 local terms energy: -80.058275 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -90.370236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370236 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.267 local terms energy: -51.941335 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -11.442 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -93.576624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576624 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -26.506 Base-Backbone interact. energy: 0.229 local terms energy: -57.138954 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -93.079044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.079044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.079044 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.279 local terms energy: -64.964367 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -256.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.081568 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.115 local terms energy: -82.248751 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -232.769265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.769265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.769265 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -69.987 Base-Backbone interact. energy: -0.133 local terms energy: -75.214570 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -225.189387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.189387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.189387 (E_RNA) where: Base-Base interactions energy: -144.210 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.188 local terms energy: -80.792276 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -211.056903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.056903 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.068 local terms energy: -78.159265 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.104 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -165.583192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.583192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.583192 (E_RNA) where: Base-Base interactions energy: -88.421 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.044 local terms energy: -77.118271 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.132 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -186.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.053603 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -49.385 Base-Backbone interact. energy: 1.323 local terms energy: -78.911878 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.951 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -146.393578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.393578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.393578 (E_RNA) where: Base-Base interactions energy: -84.196 where: short stacking energy: -41.959 Base-Backbone interact. energy: -1.490 local terms energy: -60.707691 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -7.068 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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -99.770436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.770436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.770436 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.455 local terms energy: -54.060108 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -0.924 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -89.959318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.959318 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.259 local terms energy: -49.558060 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -96.856418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.856418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.856418 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.236 local terms energy: -52.802752 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -250.708988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.708988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.708988 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.145 local terms energy: -81.908823 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -237.685692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.685692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.685692 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.596 local terms energy: -82.401167 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -212.715265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.715265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.715265 (E_RNA) where: Base-Base interactions energy: -130.056 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.030 local terms energy: -82.629834 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -207.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.261228 (E_RNA) where: Base-Base interactions energy: -131.799 where: short stacking energy: -46.202 Base-Backbone interact. energy: 0.915 local terms energy: -76.377848 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -205.227936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.227936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.227936 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -50.763 Base-Backbone interact. energy: -0.734 local terms energy: -73.616987 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -161.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.242026 (E_RNA) where: Base-Base interactions energy: -101.784 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.108 local terms energy: -59.350021 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -6.895 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -163.077356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.077356 (E_RNA) where: Base-Base interactions energy: -93.334 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.057 local terms energy: -69.686033 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -96.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.124761 (E_RNA) where: Base-Base interactions energy: -45.368 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.633 local terms energy: -50.124320 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -104.042363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.042363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.042363 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -34.737 Base-Backbone interact. energy: -0.221 local terms energy: -52.212306 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -88.988360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.988360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.988360 (E_RNA) where: Base-Base interactions energy: -39.750 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.233 local terms energy: -49.005880 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -238.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.667740 (E_RNA) where: Base-Base interactions energy: -149.173 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.260 local terms energy: -89.234699 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -22.959 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: 359 Temperature: 0.950000 Total energy: -218.975789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.975789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.975789 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.110 local terms energy: -81.818755 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -224.438209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.438209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438209 (E_RNA) where: Base-Base interactions energy: -140.645 where: short stacking energy: -58.485 Base-Backbone interact. energy: -0.484 local terms energy: -83.308423 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -205.347555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.347555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.347555 (E_RNA) where: Base-Base interactions energy: -135.747 where: short stacking energy: -50.403 Base-Backbone interact. energy: 0.388 local terms energy: -69.988259 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.797 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -201.513785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.513785 (E_RNA) where: Base-Base interactions energy: -128.830 where: short stacking energy: -52.083 Base-Backbone interact. energy: 1.470 local terms energy: -74.153686 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -162.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.222295 (E_RNA) where: Base-Base interactions energy: -95.998 where: short stacking energy: -45.167 Base-Backbone interact. energy: -0.114 local terms energy: -66.110153 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -11.061 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -156.954133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.954133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.954133 (E_RNA) where: Base-Base interactions energy: -89.363 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.208 local terms energy: -67.383711 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -13.610 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -97.279361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.279361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.279361 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -22.633 Base-Backbone interact. energy: 0.574 local terms energy: -64.551423 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -4.279 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -87.430023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.430023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.430023 (E_RNA) where: Base-Base interactions energy: -26.848 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.079 local terms energy: -60.502686 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.053 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -87.822196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822196 (E_RNA) where: Base-Base interactions energy: -30.406 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.179 local terms energy: -57.236829 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -244.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592143 (E_RNA) where: Base-Base interactions energy: -164.989 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.135 local terms energy: -79.468314 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -211.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.655978 (E_RNA) where: Base-Base interactions energy: -137.235 where: short stacking energy: -47.572 Base-Backbone interact. energy: 2.425 local terms energy: -76.845957 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -224.853066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.853066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853066 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -55.498 Base-Backbone interact. energy: -0.603 local terms energy: -75.720784 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -212.909545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.909545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.909545 (E_RNA) where: Base-Base interactions energy: -136.093 where: short stacking energy: -53.135 Base-Backbone interact. energy: -0.193 local terms energy: -76.623927 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -214.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888380 (E_RNA) where: Base-Base interactions energy: -131.542 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.072 local terms energy: -83.274327 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -168.117144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.117144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.117144 (E_RNA) where: Base-Base interactions energy: -102.565 where: short stacking energy: -60.057 Base-Backbone interact. energy: 1.847 local terms energy: -67.398920 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -8.654 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -88.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.804635 (E_RNA) where: Base-Base interactions energy: -32.818 where: short stacking energy: -28.009 Base-Backbone interact. energy: 2.878 local terms energy: -58.864506 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -107.183514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183514 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.127 local terms energy: -61.160665 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -7.761 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -85.117878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.117878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.117878 (E_RNA) where: Base-Base interactions energy: -31.462 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.057 local terms energy: -53.598148 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -86.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.470605 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.200 local terms energy: -49.366212 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -254.903219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.903219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903219 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.154 local terms energy: -77.903963 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -227.943337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.943337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.943337 (E_RNA) where: Base-Base interactions energy: -145.107 where: short stacking energy: -59.806 Base-Backbone interact. energy: 0.752 local terms energy: -83.587942 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -216.620213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.620213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.620213 (E_RNA) where: Base-Base interactions energy: -140.104 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.017 local terms energy: -76.498968 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -15.959 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -205.334227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.334227 (E_RNA) where: Base-Base interactions energy: -143.260 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.111 local terms energy: -61.962756 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -12.898 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -219.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049886 (E_RNA) where: Base-Base interactions energy: -150.741 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.020 local terms energy: -68.289214 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -151.721677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.721677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.721677 (E_RNA) where: Base-Base interactions energy: -90.804 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.072 local terms energy: -60.845236 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -7.362 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -97.554439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.554439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.554439 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.809 local terms energy: -53.902862 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -5.620 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -99.998898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.998898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.998898 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -27.650 Base-Backbone interact. energy: -1.546 local terms energy: -53.865645 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -84.769856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.769856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.769856 (E_RNA) where: Base-Base interactions energy: -22.013 where: short stacking energy: -17.165 Base-Backbone interact. energy: -0.018 local terms energy: -62.739120 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -82.918902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.918902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.918902 (E_RNA) where: Base-Base interactions energy: -29.196 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.188 local terms energy: -53.534248 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -5.624 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -264.130984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.130984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.130984 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -64.160 Base-Backbone interact. energy: -0.316 local terms energy: -83.225223 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -225.543629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.543629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.543629 (E_RNA) where: Base-Base interactions energy: -146.175 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.489 local terms energy: -78.879678 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -207.773706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.773706 (E_RNA) where: Base-Base interactions energy: -126.394 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.436 local terms energy: -80.943418 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -16.357 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -212.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.155316 (E_RNA) where: Base-Base interactions energy: -125.321 where: short stacking energy: -68.719 Base-Backbone interact. energy: 2.165 local terms energy: -88.999161 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -209.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.634388 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -50.538 Base-Backbone interact. energy: 0.562 local terms energy: -68.862718 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -5.575 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -148.863865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.863865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.863865 (E_RNA) where: Base-Base interactions energy: -89.410 where: short stacking energy: -30.747 Base-Backbone interact. energy: -1.306 local terms energy: -58.148130 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.209 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -120.660301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.660301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.660301 (E_RNA) where: Base-Base interactions energy: -56.532 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.274 local terms energy: -63.853602 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -87.854059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.854059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.854059 (E_RNA) where: Base-Base interactions energy: -33.364 where: short stacking energy: -25.205 Base-Backbone interact. energy: 2.045 local terms energy: -56.534476 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -2.084 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -95.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525148 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.180 local terms energy: -64.199167 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -76.404643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.404643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.404643 (E_RNA) where: Base-Base interactions energy: -22.458 where: short stacking energy: -18.723 Base-Backbone interact. energy: -0.173 local terms energy: -53.773462 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -254.565848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.565848 (E_RNA) where: Base-Base interactions energy: -180.560 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.477 local terms energy: -73.528772 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -233.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059098 (E_RNA) where: Base-Base interactions energy: -157.522 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.240 local terms energy: -75.297164 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -12.925 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: 363 Temperature: 1.000000 Total energy: -203.590927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.590927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.590927 (E_RNA) where: Base-Base interactions energy: -125.625 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.012 local terms energy: -77.953088 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -214.624717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624717 (E_RNA) where: Base-Base interactions energy: -140.247 where: short stacking energy: -45.818 Base-Backbone interact. energy: 0.440 local terms energy: -74.817802 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.968 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -188.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.147811 (E_RNA) where: Base-Base interactions energy: -106.166 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.265 local terms energy: -81.716889 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -95.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.347216 (E_RNA) where: Base-Base interactions energy: -33.280 where: short stacking energy: -27.750 Base-Backbone interact. energy: 0.843 local terms energy: -62.910545 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -159.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.381779 (E_RNA) where: Base-Base interactions energy: -89.959 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.056 local terms energy: -69.367582 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -10.952 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -109.347724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.347724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.347724 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -28.722 Base-Backbone interact. energy: -0.257 local terms energy: -59.830022 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -81.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150846 (E_RNA) where: Base-Base interactions energy: -32.136 where: short stacking energy: -22.141 Base-Backbone interact. energy: 0.741 local terms energy: -49.755724 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -88.448897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.448897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.448897 (E_RNA) where: Base-Base interactions energy: -29.870 where: short stacking energy: -29.870 Base-Backbone interact. energy: -0.160 local terms energy: -58.418848 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -244.070245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.070245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.070245 (E_RNA) where: Base-Base interactions energy: -163.414 where: short stacking energy: -56.383 Base-Backbone interact. energy: -0.148 local terms energy: -80.508737 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.699 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -229.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.000167 (E_RNA) where: Base-Base interactions energy: -152.941 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.142 local terms energy: -75.917159 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.395 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -223.023174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.023174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.023174 (E_RNA) where: Base-Base interactions energy: -143.048 where: short stacking energy: -54.656 Base-Backbone interact. energy: -1.149 local terms energy: -78.826336 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -208.858693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.858693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.858693 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -62.426 Base-Backbone interact. energy: 0.425 local terms energy: -81.139917 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -19.874 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: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -200.952650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.952650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.952650 (E_RNA) where: Base-Base interactions energy: -119.147 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.103 local terms energy: -81.703095 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -13.160 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -110.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.401121 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -26.170 Base-Backbone interact. energy: -0.961 local terms energy: -68.905287 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -99.244559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.244559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.244559 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -35.037 Base-Backbone interact. energy: 0.806 local terms energy: -65.014328 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -121.795976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.795976 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -32.274 Base-Backbone interact. energy: 0.249 local terms energy: -59.899477 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -15.203 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -87.525931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.525931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.525931 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -34.755 Base-Backbone interact. energy: 0.171 local terms energy: -51.071495 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -76.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.007300 (E_RNA) where: Base-Base interactions energy: -32.422 where: short stacking energy: -19.591 Base-Backbone interact. energy: -0.204 local terms energy: -43.381592 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: 7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -252.786546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.786546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.786546 (E_RNA) where: Base-Base interactions energy: -166.154 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.176 local terms energy: -86.456997 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -218.611172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611172 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.245 local terms energy: -67.945333 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -238.516505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.516505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.516505 (E_RNA) where: Base-Base interactions energy: -160.762 where: short stacking energy: -54.557 Base-Backbone interact. energy: -0.235 local terms energy: -77.519781 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -211.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.087620 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -51.638 Base-Backbone interact. energy: -1.414 local terms energy: -82.551608 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -16.128 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -183.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.028767 (E_RNA) where: Base-Base interactions energy: -99.510 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.174 local terms energy: -83.344923 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -95.400206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400206 (E_RNA) where: Base-Base interactions energy: -37.224 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.071 local terms energy: -58.104552 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -7.493 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -105.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.065077 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -19.284 Base-Backbone interact. energy: -0.228 local terms energy: -58.978807 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -4.251 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -106.735217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735217 (E_RNA) where: Base-Base interactions energy: -41.895 where: short stacking energy: -34.961 Base-Backbone interact. energy: -0.235 local terms energy: -64.605168 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -93.702891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.702891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.702891 (E_RNA) where: Base-Base interactions energy: -29.736 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.166 local terms energy: -63.801086 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -83.375149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.375149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.375149 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -13.816 Base-Backbone interact. energy: 1.940 local terms energy: -50.067891 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -245.305541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.305541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.305541 (E_RNA) where: Base-Base interactions energy: -166.615 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.260 local terms energy: -78.430348 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -233.464376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.464376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.464376 (E_RNA) where: Base-Base interactions energy: -156.966 where: short stacking energy: -66.429 Base-Backbone interact. energy: -1.676 local terms energy: -74.822785 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -228.102988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.102988 (E_RNA) where: Base-Base interactions energy: -155.381 where: short stacking energy: -65.123 Base-Backbone interact. energy: -1.212 local terms energy: -71.510600 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -19.290 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -223.099491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.099491 (E_RNA) where: Base-Base interactions energy: -142.821 where: short stacking energy: -68.463 Base-Backbone interact. energy: 0.622 local terms energy: -80.900269 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -197.038625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.038625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.038625 (E_RNA) where: Base-Base interactions energy: -118.574 where: short stacking energy: -55.898 Base-Backbone interact. energy: -0.130 local terms energy: -78.335075 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.727 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -104.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.078946 (E_RNA) where: Base-Base interactions energy: -35.598 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.043 local terms energy: -68.438215 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.556 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -105.865885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865885 (E_RNA) where: Base-Base interactions energy: -42.122 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.145 local terms energy: -63.598419 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -104.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153917 (E_RNA) where: Base-Base interactions energy: -48.534 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.296 local terms energy: -55.324126 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -1.438 tors. eta vs tors. theta energy: -6.688 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: 366 Temperature: 1.300000 Total energy: -83.177563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.177563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.177563 (E_RNA) where: Base-Base interactions energy: -30.345 where: short stacking energy: -27.373 Base-Backbone interact. energy: -0.220 local terms energy: -52.612967 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -80.637805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.637805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.637805 (E_RNA) where: Base-Base interactions energy: -28.896 where: short stacking energy: -21.350 Base-Backbone interact. energy: -0.229 local terms energy: -51.512286 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -1.296 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -249.081597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.081597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.081597 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -71.485 Base-Backbone interact. energy: -1.324 local terms energy: -87.910269 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -230.663968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.663968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.663968 (E_RNA) where: Base-Base interactions energy: -146.349 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.257 local terms energy: -84.057700 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -18.820 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -233.382420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.382420 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.240 local terms energy: -80.596739 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -15.139 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -215.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.125803 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.109 local terms energy: -80.066800 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -13.732 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: 367 Temperature: 1.100000 Total energy: -173.903101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.903101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.903101 (E_RNA) where: Base-Base interactions energy: -108.566 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.215 local terms energy: -65.122354 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -10.340 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -102.517966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.517966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517966 (E_RNA) where: Base-Base interactions energy: -33.188 where: short stacking energy: -32.617 Base-Backbone interact. energy: -1.398 local terms energy: -67.931919 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -111.071637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.071637 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -28.489 Base-Backbone interact. energy: 0.053 local terms energy: -66.750220 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -92.591719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.591719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.591719 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.065 local terms energy: -52.764462 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -9.738 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -96.266583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.266583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.266583 (E_RNA) where: Base-Base interactions energy: -34.029 where: short stacking energy: -18.973 Base-Backbone interact. energy: -0.207 local terms energy: -62.031165 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -2.758 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -80.263253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.263253 (E_RNA) where: Base-Base interactions energy: -31.053 where: short stacking energy: -18.605 Base-Backbone interact. energy: -0.547 local terms energy: -48.663129 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: 0.206 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -235.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.395707 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.008 local terms energy: -84.108781 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -246.629523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.629523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.629523 (E_RNA) where: Base-Base interactions energy: -154.492 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.099 local terms energy: -92.038303 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -230.888986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888986 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.992 local terms energy: -80.803332 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -209.113897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.113897 (E_RNA) where: Base-Base interactions energy: -133.698 where: short stacking energy: -54.399 Base-Backbone interact. energy: 0.610 local terms energy: -76.025924 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -183.494613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.494613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.494613 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -51.239 Base-Backbone interact. energy: -0.098 local terms energy: -69.718893 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -12.246 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -104.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.618475 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.098 local terms energy: -61.481807 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -108.813898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.813898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.813898 (E_RNA) where: Base-Base interactions energy: -46.774 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.043 local terms energy: -61.996242 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -101.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.304886 (E_RNA) where: Base-Base interactions energy: -43.568 where: short stacking energy: -33.505 Base-Backbone interact. energy: 0.515 local terms energy: -58.252179 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -78.878882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.878882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.878882 (E_RNA) where: Base-Base interactions energy: -24.014 where: short stacking energy: -18.893 Base-Backbone interact. energy: -0.445 local terms energy: -54.420312 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -99.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.362050 (E_RNA) where: Base-Base interactions energy: -52.197 where: short stacking energy: -22.722 Base-Backbone interact. energy: -1.024 local terms energy: -46.141359 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.514 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -234.469273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469273 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -65.016 Base-Backbone interact. energy: 0.281 local terms energy: -85.407737 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.331 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -228.713507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713507 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.281 local terms energy: -86.580670 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -246.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371560 (E_RNA) where: Base-Base interactions energy: -168.386 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.084 local terms energy: -77.901067 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -217.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.672829 (E_RNA) where: Base-Base interactions energy: -138.268 where: short stacking energy: -64.371 Base-Backbone interact. energy: -0.030 local terms energy: -79.375328 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -21.524 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: 369 Temperature: 1.100000 Total energy: -211.312767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.312767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.312767 (E_RNA) where: Base-Base interactions energy: -128.599 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.020 local terms energy: -82.693935 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -98.775799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.775799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.775799 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -36.205 Base-Backbone interact. energy: -0.136 local terms energy: -62.435272 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -7.986 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -102.000557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.000557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.000557 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.152 local terms energy: -59.787422 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -8.396 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -99.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.526151 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.003 local terms energy: -62.138680 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -88.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.385696 (E_RNA) where: Base-Base interactions energy: -32.100 where: short stacking energy: -23.932 Base-Backbone interact. energy: -1.392 local terms energy: -54.893512 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -6.882 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -85.696182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.696182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696182 (E_RNA) where: Base-Base interactions energy: -21.092 where: short stacking energy: -17.195 Base-Backbone interact. energy: -0.214 local terms energy: -64.390196 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -239.398456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.398456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.398456 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.189 local terms energy: -81.534064 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -228.453449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.453449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.453449 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.778 local terms energy: -84.308981 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.889 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -216.657770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.657770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.657770 (E_RNA) where: Base-Base interactions energy: -135.765 where: short stacking energy: -71.796 Base-Backbone interact. energy: 3.316 local terms energy: -84.208640 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -13.137 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -223.346726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.346726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.346726 (E_RNA) where: Base-Base interactions energy: -140.825 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.815 local terms energy: -81.707240 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -212.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.683969 (E_RNA) where: Base-Base interactions energy: -136.835 where: short stacking energy: -54.095 Base-Backbone interact. energy: -0.108 local terms energy: -75.740773 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.628 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -97.676436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.676436 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -31.913 Base-Backbone interact. energy: -1.150 local terms energy: -64.614092 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -102.075457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075457 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.118 local terms energy: -46.589435 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -85.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.368124 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -20.861 Base-Backbone interact. energy: -0.093 local terms energy: -57.962358 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -81.675908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.675908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.675908 (E_RNA) where: Base-Base interactions energy: -20.761 where: short stacking energy: -17.573 Base-Backbone interact. energy: -0.180 local terms energy: -60.735010 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -83.240309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.240309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.240309 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.240 local terms energy: -52.822050 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.890 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -240.180047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.180047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.180047 (E_RNA) where: Base-Base interactions energy: -155.140 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.129 local terms energy: -84.910572 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -225.711643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.711643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.711643 (E_RNA) where: Base-Base interactions energy: -151.665 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.518 local terms energy: -73.528562 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.434 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -206.218715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.218715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.218715 (E_RNA) where: Base-Base interactions energy: -126.332 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.085 local terms energy: -79.802164 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -236.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.443308 (E_RNA) where: Base-Base interactions energy: -151.258 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.219 local terms energy: -84.966032 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -194.938936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.938936 (E_RNA) where: Base-Base interactions energy: -122.830 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.416 local terms energy: -71.692812 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -105.011264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.011264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011264 (E_RNA) where: Base-Base interactions energy: -43.153 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.113 local terms energy: -61.745805 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -96.137306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.137306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.137306 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -33.701 Base-Backbone interact. energy: -0.313 local terms energy: -58.027283 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -100.523519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.523519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523519 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.740 local terms energy: -56.168436 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -80.923300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.923300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.923300 (E_RNA) where: Base-Base interactions energy: -28.913 where: short stacking energy: -28.500 Base-Backbone interact. energy: -0.155 local terms energy: -51.854772 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -90.813279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.813279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.813279 (E_RNA) where: Base-Base interactions energy: -22.635 where: short stacking energy: -20.269 Base-Backbone interact. energy: -0.306 local terms energy: -67.873029 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -245.258710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.258710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.258710 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.209 local terms energy: -75.497247 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -16.200 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: 372 Temperature: 0.950000 Total energy: -253.525106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.525106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.525106 (E_RNA) where: Base-Base interactions energy: -168.507 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.101 local terms energy: -84.916915 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.887 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -234.586288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.586288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.586288 (E_RNA) where: Base-Base interactions energy: -150.710 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.264 local terms energy: -83.612458 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -207.275197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.275197 (E_RNA) where: Base-Base interactions energy: -127.589 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.049 local terms energy: -79.637405 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -189.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482429 (E_RNA) where: Base-Base interactions energy: -116.473 where: short stacking energy: -49.714 Base-Backbone interact. energy: 0.052 local terms energy: -73.060978 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -112.410961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410961 (E_RNA) where: Base-Base interactions energy: -31.413 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.219 local terms energy: -80.779466 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -101.960682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.960682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.960682 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.140 local terms energy: -52.263774 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -6.205 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -101.094860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.094860 (E_RNA) where: Base-Base interactions energy: -35.580 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.418 local terms energy: -65.097259 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -89.206664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.206664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.206664 (E_RNA) where: Base-Base interactions energy: -32.683 where: short stacking energy: -20.220 Base-Backbone interact. energy: 1.985 local terms energy: -58.509477 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -93.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.230041 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -33.427 Base-Backbone interact. energy: 0.623 local terms energy: -60.426316 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -226.085923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.085923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.085923 (E_RNA) where: Base-Base interactions energy: -141.775 where: short stacking energy: -56.707 Base-Backbone interact. energy: 0.507 local terms energy: -84.817716 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -252.813943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.813943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.813943 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.076 local terms energy: -84.191967 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -231.222464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.222464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.222464 (E_RNA) where: Base-Base interactions energy: -143.163 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.099 local terms energy: -87.960540 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -198.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.980872 (E_RNA) where: Base-Base interactions energy: -129.112 where: short stacking energy: -51.393 Base-Backbone interact. energy: -1.437 local terms energy: -68.432241 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -184.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.481968 (E_RNA) where: Base-Base interactions energy: -105.174 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.159 local terms energy: -79.149022 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -13.610 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -115.187801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.187801 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.183 local terms energy: -66.606743 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -112.632798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.632798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.632798 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.213 local terms energy: -63.143617 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -8.653 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -100.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.829229 (E_RNA) where: Base-Base interactions energy: -40.167 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.144 local terms energy: -60.517496 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -91.348544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.348544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.348544 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.314 local terms energy: -53.447455 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -78.340395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.340395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.340395 (E_RNA) where: Base-Base interactions energy: -23.186 where: short stacking energy: -14.052 Base-Backbone interact. energy: -0.190 local terms energy: -54.964374 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -252.841428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.841428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.841428 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.248 local terms energy: -77.249782 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -18.035 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -233.869824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.869824 (E_RNA) where: Base-Base interactions energy: -155.599 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.228 local terms energy: -78.043351 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -17.547 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -220.013501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.013501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.013501 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.026 local terms energy: -74.741977 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -13.343 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -228.828816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828816 (E_RNA) where: Base-Base interactions energy: -145.572 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.213 local terms energy: -83.043947 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -201.585489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.585489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.585489 (E_RNA) where: Base-Base interactions energy: -124.024 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.147 local terms energy: -77.414573 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -20.475 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -107.503144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.503144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.503144 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.068 local terms energy: -62.538773 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -7.897 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -106.442729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.442729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.442729 (E_RNA) where: Base-Base interactions energy: -53.749 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.207 local terms energy: -52.487088 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -116.424721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424721 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.205 local terms energy: -61.818067 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -81.429032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.429032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.429032 (E_RNA) where: Base-Base interactions energy: -25.572 where: short stacking energy: -22.661 Base-Backbone interact. energy: -0.293 local terms energy: -55.563461 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -85.953083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.953083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.953083 (E_RNA) where: Base-Base interactions energy: -25.330 where: short stacking energy: -25.093 Base-Backbone interact. energy: 1.065 local terms energy: -61.688072 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -255.477568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477568 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -61.945 Base-Backbone interact. energy: -0.269 local terms energy: -71.254449 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -230.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412907 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.160 local terms energy: -78.105510 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.269 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -218.625303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.625303 (E_RNA) where: Base-Base interactions energy: -143.639 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.115 local terms energy: -74.871395 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -11.553 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -217.796274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.796274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.796274 (E_RNA) where: Base-Base interactions energy: -140.883 where: short stacking energy: -58.800 Base-Backbone interact. energy: -1.004 local terms energy: -75.909571 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -13.856 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -189.532605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.532605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.532605 (E_RNA) where: Base-Base interactions energy: -113.693 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.174 local terms energy: -75.665742 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -129.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.335514 (E_RNA) where: Base-Base interactions energy: -69.948 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.311 local terms energy: -59.076596 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -95.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.545934 (E_RNA) where: Base-Base interactions energy: -37.971 where: short stacking energy: -26.977 Base-Backbone interact. energy: 0.837 local terms energy: -58.412376 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.060 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -91.658147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.658147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.658147 (E_RNA) where: Base-Base interactions energy: -28.707 where: short stacking energy: -28.621 Base-Backbone interact. energy: -1.089 local terms energy: -61.862299 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -9.881 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -88.662193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662193 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -22.904 Base-Backbone interact. energy: -0.449 local terms energy: -49.987182 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -98.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.849270 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.160 local terms energy: -60.925541 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -8.154 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -257.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.138344 (E_RNA) where: Base-Base interactions energy: -171.354 where: short stacking energy: -71.157 Base-Backbone interact. energy: -1.385 local terms energy: -84.398538 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -230.678699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.678699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.678699 (E_RNA) where: Base-Base interactions energy: -145.452 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.408 local terms energy: -84.818202 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -219.174851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.174851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.174851 (E_RNA) where: Base-Base interactions energy: -142.487 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.495 local terms energy: -76.193632 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -217.950580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.950580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.950580 (E_RNA) where: Base-Base interactions energy: -143.360 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.592 local terms energy: -73.998242 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -13.113 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -167.402299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.402299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.402299 (E_RNA) where: Base-Base interactions energy: -100.660 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.250 local terms energy: -66.491916 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -165.325167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.325167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.325167 (E_RNA) where: Base-Base interactions energy: -90.862 where: short stacking energy: -49.465 Base-Backbone interact. energy: -0.109 local terms energy: -74.354225 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -8.716 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: 376 Temperature: 1.200000 Total energy: -135.864672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.864672 (E_RNA) where: Base-Base interactions energy: -80.618 where: short stacking energy: -31.113 Base-Backbone interact. energy: -1.176 local terms energy: -54.070454 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -9.603 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -99.525735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.525735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525735 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.238 local terms energy: -62.235835 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.430 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -92.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447137 (E_RNA) where: Base-Base interactions energy: -30.424 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.720 local terms energy: -61.303044 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: 1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -78.665690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.665690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.665690 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -23.600 Base-Backbone interact. energy: 0.404 local terms energy: -46.392595 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -258.724446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.724446 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -72.915 Base-Backbone interact. energy: 0.162 local terms energy: -84.464278 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -13.550 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -214.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271964 (E_RNA) where: Base-Base interactions energy: -141.650 where: short stacking energy: -57.888 Base-Backbone interact. energy: 0.561 local terms energy: -73.182845 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -8.404 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -229.658881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.658881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.658881 (E_RNA) where: Base-Base interactions energy: -147.871 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.060 local terms energy: -81.727901 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -17.189 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -240.312138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.312138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.312138 (E_RNA) where: Base-Base interactions energy: -161.921 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.935 local terms energy: -77.456082 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -188.918003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918003 (E_RNA) where: Base-Base interactions energy: -117.488 where: short stacking energy: -47.398 Base-Backbone interact. energy: -0.137 local terms energy: -71.292767 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -181.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.866941 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.101 local terms energy: -73.849471 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -16.134 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -142.407501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.407501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.407501 (E_RNA) where: Base-Base interactions energy: -74.269 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.647 local terms energy: -67.491260 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -89.911097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.911097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.911097 (E_RNA) where: Base-Base interactions energy: -32.810 where: short stacking energy: -24.508 Base-Backbone interact. energy: -0.878 local terms energy: -56.222838 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -1.411 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -99.561011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.561011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561011 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.557 local terms energy: -58.404319 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.330 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -91.361024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.361024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.361024 (E_RNA) where: Base-Base interactions energy: -48.633 where: short stacking energy: -19.638 Base-Backbone interact. energy: -0.492 local terms energy: -42.236790 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -256.392700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.392700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.392700 (E_RNA) where: Base-Base interactions energy: -172.607 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.747 local terms energy: -83.038686 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -19.568 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -230.670065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.670065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.670065 (E_RNA) where: Base-Base interactions energy: -144.225 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.282 local terms energy: -86.162951 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.040 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: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -236.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.751092 (E_RNA) where: Base-Base interactions energy: -149.233 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.024 local terms energy: -87.493805 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -233.799229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.799229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.799229 (E_RNA) where: Base-Base interactions energy: -146.627 where: short stacking energy: -62.189 Base-Backbone interact. energy: -1.010 local terms energy: -86.162753 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.212 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -177.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.322871 (E_RNA) where: Base-Base interactions energy: -101.913 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.124 local terms energy: -75.286223 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -190.677403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.677403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.677403 (E_RNA) where: Base-Base interactions energy: -120.455 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.002 local terms energy: -70.220451 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -147.214361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.214361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.214361 (E_RNA) where: Base-Base interactions energy: -93.604 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.154 local terms energy: -53.455958 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -97.212017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212017 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.174 local terms energy: -60.134189 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -81.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.287703 (E_RNA) where: Base-Base interactions energy: -30.474 where: short stacking energy: -26.919 Base-Backbone interact. energy: -0.170 local terms energy: -50.643369 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -4.291 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.573424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.573424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.573424 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -28.406 Base-Backbone interact. energy: -1.061 local terms energy: -47.981078 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -259.735767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.735767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.735767 (E_RNA) where: Base-Base interactions energy: -172.756 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.800 local terms energy: -86.179362 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -20.580 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -230.032650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.032650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.032650 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.775 local terms energy: -77.843922 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -18.294 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -211.492590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.492590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492590 (E_RNA) where: Base-Base interactions energy: -137.274 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.113 local terms energy: -74.105962 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -213.894540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.894540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.894540 (E_RNA) where: Base-Base interactions energy: -134.555 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.108 local terms energy: -79.232353 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -15.276 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -180.126430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.126430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126430 (E_RNA) where: Base-Base interactions energy: -98.914 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.075 local terms energy: -81.137482 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -194.365988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.365988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.365988 (E_RNA) where: Base-Base interactions energy: -122.194 where: short stacking energy: -50.836 Base-Backbone interact. energy: -1.548 local terms energy: -70.624469 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -15.555 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -160.119064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.119064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119064 (E_RNA) where: Base-Base interactions energy: -93.156 where: short stacking energy: -41.157 Base-Backbone interact. energy: -0.060 local terms energy: -66.903316 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -132.567447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.567447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.567447 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.234 local terms energy: -61.085829 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -7.074 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -89.580844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.580844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.580844 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.190 local terms energy: -54.529358 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -9.852 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -84.235836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.235836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.235836 (E_RNA) where: Base-Base interactions energy: -23.301 where: short stacking energy: -15.140 Base-Backbone interact. energy: -0.660 local terms energy: -60.274347 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -259.547815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.547815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.547815 (E_RNA) where: Base-Base interactions energy: -171.764 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.566 local terms energy: -87.218165 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -18.303 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -228.943886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.943886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.943886 (E_RNA) where: Base-Base interactions energy: -154.847 where: short stacking energy: -57.051 Base-Backbone interact. energy: 0.680 local terms energy: -74.776768 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -17.899 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -237.449779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.449779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449779 (E_RNA) where: Base-Base interactions energy: -165.798 where: short stacking energy: -61.990 Base-Backbone interact. energy: -0.635 local terms energy: -71.017409 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -6.338 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: 380 Temperature: 1.050000 Total energy: -212.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307939 (E_RNA) where: Base-Base interactions energy: -147.722 where: short stacking energy: -63.981 Base-Backbone interact. energy: 1.152 local terms energy: -65.737609 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -12.144 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -176.312463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.312463 (E_RNA) where: Base-Base interactions energy: -102.789 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.469 local terms energy: -73.054392 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -12.591 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: 380 Temperature: 1.150000 Total energy: -180.777494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.777494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777494 (E_RNA) where: Base-Base interactions energy: -103.206 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.372 local terms energy: -77.200084 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -155.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.634703 (E_RNA) where: Base-Base interactions energy: -99.581 where: short stacking energy: -40.176 Base-Backbone interact. energy: 2.865 local terms energy: -58.918108 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -2.000 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -161.666359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.666359 (E_RNA) where: Base-Base interactions energy: -103.682 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.384 local terms energy: -57.599772 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.251 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -91.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.403056 (E_RNA) where: Base-Base interactions energy: -30.259 where: short stacking energy: -29.354 Base-Backbone interact. energy: -0.349 local terms energy: -60.795035 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -86.256818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256818 (E_RNA) where: Base-Base interactions energy: -27.022 where: short stacking energy: -25.594 Base-Backbone interact. energy: -0.878 local terms energy: -58.356565 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -248.820098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.820098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.820098 (E_RNA) where: Base-Base interactions energy: -161.581 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.262 local terms energy: -86.977220 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -246.695872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.695872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.695872 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.061 local terms energy: -85.803611 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -225.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.641910 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.566 local terms energy: -80.415187 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -206.241876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.241876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.241876 (E_RNA) where: Base-Base interactions energy: -134.929 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.070 local terms energy: -71.242613 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -190.943269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.943269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.943269 (E_RNA) where: Base-Base interactions energy: -120.155 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.136 local terms energy: -70.652306 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -178.923847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.923847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.923847 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -47.687 Base-Backbone interact. energy: -0.238 local terms energy: -58.884019 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -0.886 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -169.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.139660 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.312 local terms energy: -73.047506 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -177.625433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.625433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.625433 (E_RNA) where: Base-Base interactions energy: -107.810 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.819 local terms energy: -68.995501 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -91.814130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.814130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.814130 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -25.033 Base-Backbone interact. energy: 0.266 local terms energy: -55.612309 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -85.024322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.024322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.024322 (E_RNA) where: Base-Base interactions energy: -31.232 where: short stacking energy: -29.408 Base-Backbone interact. energy: 0.788 local terms energy: -54.579930 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -2.480 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -244.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764252 (E_RNA) where: Base-Base interactions energy: -161.202 where: short stacking energy: -58.871 Base-Backbone interact. energy: 0.054 local terms energy: -83.615565 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -249.439126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.439126 (E_RNA) where: Base-Base interactions energy: -163.886 where: short stacking energy: -58.641 Base-Backbone interact. energy: 1.600 local terms energy: -87.153998 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -224.953646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953646 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.138 local terms energy: -74.763322 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -182.739731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.739731 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.513 local terms energy: -65.027935 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -14.812 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -186.795388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.795388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.795388 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.830 local terms energy: -81.979107 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.565 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -164.494834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.494834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.494834 (E_RNA) where: Base-Base interactions energy: -103.483 where: short stacking energy: -51.869 Base-Backbone interact. energy: 0.401 local terms energy: -61.412848 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -197.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.132231 (E_RNA) where: Base-Base interactions energy: -133.753 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.255 local terms energy: -63.123812 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -160.529112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529112 (E_RNA) where: Base-Base interactions energy: -88.298 where: short stacking energy: -42.187 Base-Backbone interact. energy: -0.661 local terms energy: -71.570788 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -78.287860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.287860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.287860 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -25.106 Base-Backbone interact. energy: -0.156 local terms energy: -42.802074 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -0.993 tors. eta vs tors. theta energy: 0.945 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -80.637624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.637624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.637624 (E_RNA) where: Base-Base interactions energy: -33.144 where: short stacking energy: -19.300 Base-Backbone interact. energy: 0.787 local terms energy: -48.281432 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -1.450 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -235.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819534 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -62.929 Base-Backbone interact. energy: 0.965 local terms energy: -80.698298 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -245.818739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.818739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.818739 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.256 local terms energy: -82.129732 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -230.748054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.748054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.748054 (E_RNA) where: Base-Base interactions energy: -153.951 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.197 local terms energy: -76.600008 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -184.659485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.659485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659485 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -51.466 Base-Backbone interact. energy: 1.917 local terms energy: -74.892812 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -185.405927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.405927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.405927 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -53.105 Base-Backbone interact. energy: 0.132 local terms energy: -69.327288 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -8.199 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -206.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.125299 (E_RNA) where: Base-Base interactions energy: -135.194 where: short stacking energy: -52.228 Base-Backbone interact. energy: -0.470 local terms energy: -70.461386 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -4.289 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -152.963514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963514 (E_RNA) where: Base-Base interactions energy: -85.423 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.216 local terms energy: -67.324494 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -148.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271916 (E_RNA) where: Base-Base interactions energy: -86.513 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.194 local terms energy: -61.564861 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -83.221063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.221063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.221063 (E_RNA) where: Base-Base interactions energy: -21.137 where: short stacking energy: -21.028 Base-Backbone interact. energy: -0.264 local terms energy: -61.819823 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -85.541765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.541765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.541765 (E_RNA) where: Base-Base interactions energy: -27.131 where: short stacking energy: -21.598 Base-Backbone interact. energy: 1.493 local terms energy: -59.904385 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -0.245 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -261.804552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.804552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.804552 (E_RNA) where: Base-Base interactions energy: -183.085 where: short stacking energy: -66.143 Base-Backbone interact. energy: 1.879 local terms energy: -80.598336 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -10.662 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -243.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.059571 (E_RNA) where: Base-Base interactions energy: -167.822 where: short stacking energy: -60.430 Base-Backbone interact. energy: -0.101 local terms energy: -75.136211 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -18.008 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -225.352391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.352391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.352391 (E_RNA) where: Base-Base interactions energy: -145.110 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.071 local terms energy: -80.171432 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.077 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -160.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462282 (E_RNA) where: Base-Base interactions energy: -102.166 where: short stacking energy: -48.847 Base-Backbone interact. energy: -0.165 local terms energy: -58.131290 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -220.840775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.840775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.840775 (E_RNA) where: Base-Base interactions energy: -146.968 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.180 local terms energy: -73.693222 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -187.251179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.251179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.251179 (E_RNA) where: Base-Base interactions energy: -102.285 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.102 local terms energy: -84.863912 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -13.398 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -150.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.389964 (E_RNA) where: Base-Base interactions energy: -84.454 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.320 local terms energy: -65.615238 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -8.160 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -153.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074632 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.076 local terms energy: -67.931354 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -9.556 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -96.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.865417 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -16.449 Base-Backbone interact. energy: -0.762 local terms energy: -56.706550 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -1.909 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -80.834319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.834319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.834319 (E_RNA) where: Base-Base interactions energy: -18.018 where: short stacking energy: -18.018 Base-Backbone interact. energy: -0.246 local terms energy: -62.569608 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -269.562876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.562876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.562876 (E_RNA) where: Base-Base interactions energy: -178.737 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.175 local terms energy: -90.651148 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -227.312074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.312074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.312074 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -62.835 Base-Backbone interact. energy: 0.833 local terms energy: -77.852640 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -223.723575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723575 (E_RNA) where: Base-Base interactions energy: -145.127 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.315 local terms energy: -78.281498 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -15.502 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -222.681842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681842 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.220 local terms energy: -77.737495 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -169.546485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.546485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.546485 (E_RNA) where: Base-Base interactions energy: -95.960 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.164 local terms energy: -73.422575 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -185.185515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.185515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.185515 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.667 local terms energy: -65.680886 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -10.366 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -146.332725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.332725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.332725 (E_RNA) where: Base-Base interactions energy: -83.311 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.096 local terms energy: -62.925296 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -159.843106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.843106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.843106 (E_RNA) where: Base-Base interactions energy: -85.023 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.143 local terms energy: -74.676371 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -88.798019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.798019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.798019 (E_RNA) where: Base-Base interactions energy: -26.544 where: short stacking energy: -22.730 Base-Backbone interact. energy: -0.126 local terms energy: -62.127775 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -80.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.819512 (E_RNA) where: Base-Base interactions energy: -27.852 where: short stacking energy: -23.351 Base-Backbone interact. energy: 0.982 local terms energy: -53.948803 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -8.885 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -268.802612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.802612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.802612 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.264 local terms energy: -85.231410 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -235.743444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.743444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743444 (E_RNA) where: Base-Base interactions energy: -148.982 where: short stacking energy: -60.823 Base-Backbone interact. energy: -1.827 local terms energy: -84.934263 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -218.740961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.740961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.740961 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.385 local terms energy: -77.818882 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -16.776 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -212.409423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.409423 (E_RNA) where: Base-Base interactions energy: -138.312 where: short stacking energy: -53.096 Base-Backbone interact. energy: 0.614 local terms energy: -74.711628 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -193.947715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.947715 (E_RNA) where: Base-Base interactions energy: -120.714 where: short stacking energy: -42.434 Base-Backbone interact. energy: -0.312 local terms energy: -72.921752 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.613 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -165.738751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.738751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.738751 (E_RNA) where: Base-Base interactions energy: -91.223 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.132 local terms energy: -74.384100 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -10.099 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -144.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.375383 (E_RNA) where: Base-Base interactions energy: -83.894 where: short stacking energy: -37.805 Base-Backbone interact. energy: -0.659 local terms energy: -59.821848 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -141.551358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.551358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.551358 (E_RNA) where: Base-Base interactions energy: -74.750 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.382 local terms energy: -66.420204 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -88.832758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.832758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.832758 (E_RNA) where: Base-Base interactions energy: -30.585 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.316 local terms energy: -57.931727 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -6.345 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -81.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.878719 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.200 local terms energy: -51.837990 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -251.634657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.634657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.634657 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.215 local terms energy: -85.159660 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -226.618057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.618057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.618057 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.208 local terms energy: -81.711275 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -222.683379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.683379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.683379 (E_RNA) where: Base-Base interactions energy: -149.054 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.002 local terms energy: -73.626856 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -17.363 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: 387 Temperature: 1.050000 Total energy: -211.613229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613229 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -61.353 Base-Backbone interact. energy: -1.437 local terms energy: -68.255384 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -6.633 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -217.553974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553974 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.003 local terms energy: -78.075518 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -12.315 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -170.956823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.956823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.956823 (E_RNA) where: Base-Base interactions energy: -92.359 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.020 local terms energy: -78.578726 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -169.898953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.898953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.898953 (E_RNA) where: Base-Base interactions energy: -100.388 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.589 local terms energy: -68.921032 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -16.163 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -87.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.964582 (E_RNA) where: Base-Base interactions energy: -32.361 where: short stacking energy: -14.555 Base-Backbone interact. energy: -0.181 local terms energy: -55.422961 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -6.679 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -133.371643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371643 (E_RNA) where: Base-Base interactions energy: -74.636 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.114 local terms energy: -58.621499 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -110.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084384 (E_RNA) where: Base-Base interactions energy: -49.221 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.013 local terms energy: -60.850376 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -235.108862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.108862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108862 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -58.949 Base-Backbone interact. energy: -0.030 local terms energy: -82.377245 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -233.742512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742512 (E_RNA) where: Base-Base interactions energy: -153.871 where: short stacking energy: -58.352 Base-Backbone interact. energy: 0.421 local terms energy: -80.292049 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -241.212331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.212331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.212331 (E_RNA) where: Base-Base interactions energy: -167.805 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.002 local terms energy: -73.405766 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -7.888 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -209.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552834 (E_RNA) where: Base-Base interactions energy: -135.953 where: short stacking energy: -56.294 Base-Backbone interact. energy: 0.395 local terms energy: -73.994918 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -217.576176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.576176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.576176 (E_RNA) where: Base-Base interactions energy: -133.109 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.668 local terms energy: -83.798566 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -16.133 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -161.637933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.637933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.637933 (E_RNA) where: Base-Base interactions energy: -96.411 where: short stacking energy: -36.931 Base-Backbone interact. energy: -2.079 local terms energy: -63.147575 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -180.339273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.339273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.339273 (E_RNA) where: Base-Base interactions energy: -108.116 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.256 local terms energy: -71.966904 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -106.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.553884 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.232 local terms energy: -57.423793 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -108.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.326806 (E_RNA) where: Base-Base interactions energy: -58.109 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.022 local terms energy: -50.195904 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -85.471884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.471884 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -22.486 Base-Backbone interact. energy: -0.519 local terms energy: -50.233555 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -236.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686030 (E_RNA) where: Base-Base interactions energy: -152.972 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.029 local terms energy: -83.684716 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -250.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.408157 (E_RNA) where: Base-Base interactions energy: -173.488 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.173 local terms energy: -76.747047 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -231.692975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.692975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692975 (E_RNA) where: Base-Base interactions energy: -152.120 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.058 local terms energy: -79.515257 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.378 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -217.623881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.623881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623881 (E_RNA) where: Base-Base interactions energy: -134.778 where: short stacking energy: -51.537 Base-Backbone interact. energy: -1.776 local terms energy: -81.070667 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -217.153229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.153229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.153229 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -52.935 Base-Backbone interact. energy: -1.178 local terms energy: -74.386462 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -13.877 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -184.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.784944 (E_RNA) where: Base-Base interactions energy: -118.003 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.031 local terms energy: -66.751281 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -150.398099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398099 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.123 local terms energy: -70.323281 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -87.486913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.486913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.486913 (E_RNA) where: Base-Base interactions energy: -26.454 where: short stacking energy: -26.454 Base-Backbone interact. energy: -0.220 local terms energy: -60.812588 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -107.600717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.600717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600717 (E_RNA) where: Base-Base interactions energy: -58.802 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.109 local terms energy: -48.689857 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -4.708 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -83.905128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.905128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.905128 (E_RNA) where: Base-Base interactions energy: -30.050 where: short stacking energy: -19.903 Base-Backbone interact. energy: 0.992 local terms energy: -54.847787 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.478 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -255.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.021017 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.203 local terms energy: -84.536447 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -234.810327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.810327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.810327 (E_RNA) where: Base-Base interactions energy: -149.505 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.057 local terms energy: -85.248468 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -210.566135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.566135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.566135 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -59.761 Base-Backbone interact. energy: 0.901 local terms energy: -68.652481 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -1.374 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -227.048918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048918 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -61.371 Base-Backbone interact. energy: 0.666 local terms energy: -73.848205 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -203.948834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.948834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.948834 (E_RNA) where: Base-Base interactions energy: -127.844 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.255 local terms energy: -75.849585 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -202.473457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.473457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.473457 (E_RNA) where: Base-Base interactions energy: -124.697 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.025 local terms energy: -77.751508 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -18.103 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -147.335706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335706 (E_RNA) where: Base-Base interactions energy: -78.217 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.095 local terms energy: -69.023535 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -3.960 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: 390 Temperature: 1.250000 Total energy: -97.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.842422 (E_RNA) where: Base-Base interactions energy: -30.983 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.080 local terms energy: -66.780102 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -102.596268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596268 (E_RNA) where: Base-Base interactions energy: -48.431 where: short stacking energy: -28.632 Base-Backbone interact. energy: 0.339 local terms energy: -54.504501 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -90.670894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.670894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.670894 (E_RNA) where: Base-Base interactions energy: -32.191 where: short stacking energy: -30.435 Base-Backbone interact. energy: 0.902 local terms energy: -59.382736 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -246.087400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.087400 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -65.159 Base-Backbone interact. energy: -1.444 local terms energy: -76.867177 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -18.799 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -227.972401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.972401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.972401 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -64.475 Base-Backbone interact. energy: 0.564 local terms energy: -85.716349 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -16.658 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -233.825343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.825343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.825343 (E_RNA) where: Base-Base interactions energy: -163.109 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.223 local terms energy: -70.493433 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -217.557165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.557165 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.678 local terms energy: -72.814096 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -15.593 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -197.750287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.750287 (E_RNA) where: Base-Base interactions energy: -110.208 where: short stacking energy: -47.821 Base-Backbone interact. energy: 0.094 local terms energy: -87.635785 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.191 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -192.114470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.114470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.114470 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.262 local terms energy: -77.910663 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -149.300150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.300150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.300150 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.452 local terms energy: -67.411401 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -109.853826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853826 (E_RNA) where: Base-Base interactions energy: -46.138 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.086 local terms energy: -63.629311 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -7.180 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -85.055533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.055533 (E_RNA) where: Base-Base interactions energy: -30.847 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.094 local terms energy: -54.114868 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -82.309748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.309748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.309748 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -22.324 Base-Backbone interact. energy: -0.126 local terms energy: -54.168149 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -238.623809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.623809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.623809 (E_RNA) where: Base-Base interactions energy: -155.044 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.275 local terms energy: -83.305581 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -233.330122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.330122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.330122 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.280 local terms energy: -78.300458 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -222.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.442677 (E_RNA) where: Base-Base interactions energy: -149.076 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.084 local terms energy: -73.283600 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -226.366596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.366596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.366596 (E_RNA) where: Base-Base interactions energy: -144.494 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.406 local terms energy: -81.466287 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -194.979838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.979838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.979838 (E_RNA) where: Base-Base interactions energy: -123.517 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.168 local terms energy: -71.295471 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -11.643 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -193.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.117423 (E_RNA) where: Base-Base interactions energy: -117.607 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.071 local terms energy: -75.439517 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -11.337 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -158.236620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236620 (E_RNA) where: Base-Base interactions energy: -95.316 where: short stacking energy: -43.796 Base-Backbone interact. energy: -1.288 local terms energy: -61.633388 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -89.391331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.391331 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -29.722 Base-Backbone interact. energy: -0.009 local terms energy: -56.405949 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 1.215 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -87.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898284 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.204 local terms energy: -54.089796 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -82.777814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.777814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.777814 (E_RNA) where: Base-Base interactions energy: -24.490 where: short stacking energy: -19.773 Base-Backbone interact. energy: 0.408 local terms energy: -58.695774 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -240.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288658 (E_RNA) where: Base-Base interactions energy: -153.606 where: short stacking energy: -66.413 Base-Backbone interact. energy: 0.222 local terms energy: -86.905110 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -246.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.167423 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.647 local terms energy: -74.761704 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -223.687569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.687569 (E_RNA) where: Base-Base interactions energy: -147.864 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.079 local terms energy: -75.744888 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -211.000213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000213 (E_RNA) where: Base-Base interactions energy: -135.464 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.265 local terms energy: -75.271377 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -14.491 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -166.398645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.398645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.398645 (E_RNA) where: Base-Base interactions energy: -92.544 where: short stacking energy: -43.072 Base-Backbone interact. energy: 0.075 local terms energy: -73.929308 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -7.173 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -160.375581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.375581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.375581 (E_RNA) where: Base-Base interactions energy: -111.825 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.281 local terms energy: -48.270197 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -157.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.282971 (E_RNA) where: Base-Base interactions energy: -93.073 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.335 local terms energy: -63.875714 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -91.160307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.160307 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -22.945 Base-Backbone interact. energy: 0.681 local terms energy: -55.363046 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -82.695416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.695416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.695416 (E_RNA) where: Base-Base interactions energy: -27.772 where: short stacking energy: -24.768 Base-Backbone interact. energy: -1.056 local terms energy: -53.867177 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -4.174 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -3.605 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -92.610088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.610088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610088 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -15.538 Base-Backbone interact. energy: -0.098 local terms energy: -55.967977 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -12.817 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -245.281175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.281175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.281175 (E_RNA) where: Base-Base interactions energy: -161.425 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.819 local terms energy: -83.036496 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.360 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -230.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.892848 (E_RNA) where: Base-Base interactions energy: -150.662 where: short stacking energy: -54.481 Base-Backbone interact. energy: -1.628 local terms energy: -78.602848 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.531 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -226.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818775 (E_RNA) where: Base-Base interactions energy: -148.797 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.421 local terms energy: -77.600928 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -12.610 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -212.903239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.903239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.903239 (E_RNA) where: Base-Base interactions energy: -136.834 where: short stacking energy: -56.496 Base-Backbone interact. energy: -0.125 local terms energy: -75.944824 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -174.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.029407 (E_RNA) where: Base-Base interactions energy: -101.470 where: short stacking energy: -46.270 Base-Backbone interact. energy: -0.661 local terms energy: -71.898734 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -143.768548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.768548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.768548 (E_RNA) where: Base-Base interactions energy: -76.478 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.912 local terms energy: -66.379441 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -155.736643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.736643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.736643 (E_RNA) where: Base-Base interactions energy: -92.109 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.006 local terms energy: -63.621190 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -101.507757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.507757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.507757 (E_RNA) where: Base-Base interactions energy: -46.612 where: short stacking energy: -24.848 Base-Backbone interact. energy: -0.305 local terms energy: -54.591127 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -88.905481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.905481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.905481 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -25.977 Base-Backbone interact. energy: 0.577 local terms energy: -56.463973 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -76.145340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.145340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.145340 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.119 local terms energy: -49.545385 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -252.418487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.418487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.418487 (E_RNA) where: Base-Base interactions energy: -170.441 where: short stacking energy: -68.018 Base-Backbone interact. energy: -0.225 local terms energy: -81.752486 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -15.916 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -229.395026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.395026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.395026 (E_RNA) where: Base-Base interactions energy: -138.548 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.089 local terms energy: -90.758149 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -230.988088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988088 (E_RNA) where: Base-Base interactions energy: -150.356 where: short stacking energy: -63.779 Base-Backbone interact. energy: 0.372 local terms energy: -81.004216 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -214.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993356 (E_RNA) where: Base-Base interactions energy: -139.844 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.235 local terms energy: -74.913895 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -174.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672020 (E_RNA) where: Base-Base interactions energy: -107.130 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.849 local terms energy: -66.693191 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.243 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -155.263463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.263463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.263463 (E_RNA) where: Base-Base interactions energy: -83.151 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.821 local terms energy: -71.291473 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -7.445 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -135.744207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.744207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.744207 (E_RNA) where: Base-Base interactions energy: -74.782 where: short stacking energy: -27.895 Base-Backbone interact. energy: -1.193 local terms energy: -59.769760 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -97.403443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.403443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.403443 (E_RNA) where: Base-Base interactions energy: -28.435 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.024 local terms energy: -68.944505 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -106.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820260 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.602 local terms energy: -60.448959 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -84.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.820292 (E_RNA) where: Base-Base interactions energy: -29.103 where: short stacking energy: -22.693 Base-Backbone interact. energy: 0.077 local terms energy: -55.793936 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -262.537387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537387 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.201 local terms energy: -81.194822 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -227.014024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.014024 (E_RNA) where: Base-Base interactions energy: -143.194 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.007 local terms energy: -83.813225 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -228.363654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.363654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.363654 (E_RNA) where: Base-Base interactions energy: -144.964 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.039 local terms energy: -83.361175 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -224.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289827 (E_RNA) where: Base-Base interactions energy: -141.533 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.113 local terms energy: -82.643547 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -174.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.900244 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.115 local terms energy: -64.328904 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -9.342 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -150.894461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.894461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.894461 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.194 local terms energy: -65.589421 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -174.356475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.356475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.356475 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.507 local terms energy: -65.731882 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -12.612 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -92.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.119800 (E_RNA) where: Base-Base interactions energy: -32.283 where: short stacking energy: -29.219 Base-Backbone interact. energy: -0.056 local terms energy: -59.780947 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -7.411 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -91.649387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649387 (E_RNA) where: Base-Base interactions energy: -27.529 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.006 local terms energy: -64.114498 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -82.746016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.746016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.746016 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -23.149 Base-Backbone interact. energy: -0.305 local terms energy: -50.393811 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -257.814982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.814982 (E_RNA) where: Base-Base interactions energy: -166.923 where: short stacking energy: -70.719 Base-Backbone interact. energy: -1.245 local terms energy: -89.647129 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -233.350996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.350996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.350996 (E_RNA) where: Base-Base interactions energy: -146.112 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.397 local terms energy: -86.842387 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -222.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370443 (E_RNA) where: Base-Base interactions energy: -140.278 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.005 local terms energy: -82.086777 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -19.167 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -218.592007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592007 (E_RNA) where: Base-Base interactions energy: -142.118 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.147 local terms energy: -76.326722 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -185.221802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.221802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.221802 (E_RNA) where: Base-Base interactions energy: -114.273 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.132 local terms energy: -70.816804 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -156.963503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.963503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.963503 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.554 local terms energy: -60.996510 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -144.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.100657 (E_RNA) where: Base-Base interactions energy: -78.337 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.662 local terms energy: -65.101229 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -122.381963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.381963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.381963 (E_RNA) where: Base-Base interactions energy: -61.502 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.336 local terms energy: -60.544273 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -0.372 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -82.875742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.875742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.875742 (E_RNA) where: Base-Base interactions energy: -19.861 where: short stacking energy: -17.465 Base-Backbone interact. energy: -0.205 local terms energy: -62.809881 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -94.308699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.308699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.308699 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -30.191 Base-Backbone interact. energy: 1.631 local terms energy: -62.002312 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -261.489772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.489772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.489772 (E_RNA) where: Base-Base interactions energy: -176.248 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.375 local terms energy: -84.866896 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -240.787840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787840 (E_RNA) where: Base-Base interactions energy: -157.097 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.031 local terms energy: -83.660313 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.274 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -231.320969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320969 (E_RNA) where: Base-Base interactions energy: -164.076 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.141 local terms energy: -67.103793 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.918 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -220.611180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.611180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611180 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.813 local terms energy: -73.490158 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -175.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681076 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.194 local terms energy: -71.040770 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -158.192852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.192852 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.087 local terms energy: -67.403825 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -143.002157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.002157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.002157 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.341 local terms energy: -75.754243 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -140.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.589733 (E_RNA) where: Base-Base interactions energy: -74.722 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.126 local terms energy: -65.742153 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -94.984479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.984479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.984479 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -35.784 Base-Backbone interact. energy: 5.979 local terms energy: -61.726664 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -87.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.482785 (E_RNA) where: Base-Base interactions energy: -30.804 where: short stacking energy: -27.146 Base-Backbone interact. energy: 0.450 local terms energy: -57.128553 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -9.912 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -263.050533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.050533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050533 (E_RNA) where: Base-Base interactions energy: -180.829 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.559 local terms energy: -81.662857 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -242.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.867472 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.143 local terms energy: -87.275811 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -20.385 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -233.243696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243696 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.373 local terms energy: -75.788282 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -11.410 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -224.479990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479990 (E_RNA) where: Base-Base interactions energy: -149.883 where: short stacking energy: -65.917 Base-Backbone interact. energy: -1.270 local terms energy: -73.327389 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -160.137920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.137920 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -47.513 Base-Backbone interact. energy: -0.228 local terms energy: -70.768344 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -11.171 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -157.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.993112 (E_RNA) where: Base-Base interactions energy: -86.409 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.045 local terms energy: -71.539806 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -9.271 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -105.459723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459723 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.274 local terms energy: -56.439939 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -144.014038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.014038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.014038 (E_RNA) where: Base-Base interactions energy: -85.760 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.238 local terms energy: -58.015974 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -1.821 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -88.610896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.610896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.610896 (E_RNA) where: Base-Base interactions energy: -22.237 where: short stacking energy: -22.237 Base-Backbone interact. energy: -0.283 local terms energy: -66.090943 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -83.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.762029 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -27.933 Base-Backbone interact. energy: 0.853 local terms energy: -53.979249 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -241.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.453264 (E_RNA) where: Base-Base interactions energy: -161.705 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.828 local terms energy: -78.920678 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -260.028895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.028895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.028895 (E_RNA) where: Base-Base interactions energy: -174.271 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.284 local terms energy: -85.473779 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -22.286 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -231.098062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.098062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.098062 (E_RNA) where: Base-Base interactions energy: -154.491 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.556 local terms energy: -76.050858 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -8.949 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -240.180536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.180536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.180536 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.076 local terms energy: -79.656456 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -175.567687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.567687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.567687 (E_RNA) where: Base-Base interactions energy: -111.847 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.233 local terms energy: -63.487045 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -172.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.813386 (E_RNA) where: Base-Base interactions energy: -104.069 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.163 local terms energy: -68.582089 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -137.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.397249 (E_RNA) where: Base-Base interactions energy: -84.103 where: short stacking energy: -35.619 Base-Backbone interact. energy: 0.245 local terms energy: -53.539429 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -10.242 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -89.123607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.123607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.123607 (E_RNA) where: Base-Base interactions energy: -30.249 where: short stacking energy: -22.232 Base-Backbone interact. energy: -0.371 local terms energy: -58.503790 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -84.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.317245 (E_RNA) where: Base-Base interactions energy: -24.479 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.161 local terms energy: -59.676943 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -92.169854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.169854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.169854 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -34.770 Base-Backbone interact. energy: -0.154 local terms energy: -57.242527 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -258.512994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.512994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.512994 (E_RNA) where: Base-Base interactions energy: -171.505 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.293 local terms energy: -86.715355 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -253.066574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.066574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.066574 (E_RNA) where: Base-Base interactions energy: -169.810 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.403 local terms energy: -82.853515 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -15.478 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -228.986785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.986785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.986785 (E_RNA) where: Base-Base interactions energy: -149.808 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.595 local terms energy: -78.583682 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -12.322 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: 401 Temperature: 1.050000 Total energy: -229.465948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.465948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.465948 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.469 local terms energy: -73.718303 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -189.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.332676 (E_RNA) where: Base-Base interactions energy: -112.857 where: short stacking energy: -62.982 Base-Backbone interact. energy: -0.259 local terms energy: -76.216450 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -19.696 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -158.172606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.172606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.172606 (E_RNA) where: Base-Base interactions energy: -93.415 where: short stacking energy: -38.306 Base-Backbone interact. energy: -0.844 local terms energy: -63.913927 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -173.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.072301 (E_RNA) where: Base-Base interactions energy: -95.659 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.013 local terms energy: -77.400263 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -98.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.006618 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -15.694 Base-Backbone interact. energy: -0.224 local terms energy: -58.358129 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -93.425606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.425606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.425606 (E_RNA) where: Base-Base interactions energy: -35.108 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.229 local terms energy: -58.088876 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -77.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.188315 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -24.091 Base-Backbone interact. energy: 0.356 local terms energy: -45.374266 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -256.112850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.112850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.112850 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.283 local terms energy: -78.726304 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -242.602963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.602963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.602963 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.902 local terms energy: -80.096700 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -6.482 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -220.493537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.493537 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -55.113 Base-Backbone interact. energy: -0.118 local terms energy: -76.548664 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -222.763652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.763652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763652 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.759 local terms energy: -82.743405 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -213.418815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.418815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.418815 (E_RNA) where: Base-Base interactions energy: -134.691 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.025 local terms energy: -78.702776 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -154.621470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.621470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.621470 (E_RNA) where: Base-Base interactions energy: -95.060 where: short stacking energy: -50.983 Base-Backbone interact. energy: -0.028 local terms energy: -59.533354 where: bonds (distance) C4'-P energy: -9.568 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -14.108 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -148.455547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.455547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.455547 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.316 local terms energy: -65.749582 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -3.731 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -110.672562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672562 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -23.651 Base-Backbone interact. energy: -0.158 local terms energy: -69.712980 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -128.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.412855 (E_RNA) where: Base-Base interactions energy: -70.787 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.100 local terms energy: -57.526181 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -9.833 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -88.397980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.397980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.397980 (E_RNA) where: Base-Base interactions energy: -32.140 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.270 local terms energy: -55.987729 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -2.980 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -237.737302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737302 (E_RNA) where: Base-Base interactions energy: -151.340 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.121 local terms energy: -86.276535 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -232.003176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.003176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.003176 (E_RNA) where: Base-Base interactions energy: -144.761 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.310 local terms energy: -86.931869 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -247.800557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.800557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.800557 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.126 local terms energy: -83.471414 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -17.880 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -216.561530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561530 (E_RNA) where: Base-Base interactions energy: -134.550 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.270 local terms energy: -81.741506 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -213.526803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.526803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.526803 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.033 local terms energy: -72.282995 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.672 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -155.845950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.845950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845950 (E_RNA) where: Base-Base interactions energy: -85.490 where: short stacking energy: -37.964 Base-Backbone interact. energy: 0.009 local terms energy: -70.364863 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -163.318471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.318471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.318471 (E_RNA) where: Base-Base interactions energy: -93.157 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.150 local terms energy: -70.011785 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -9.499 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -93.651798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.651798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.651798 (E_RNA) where: Base-Base interactions energy: -41.850 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.174 local terms energy: -51.627251 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -91.260027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.260027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.260027 (E_RNA) where: Base-Base interactions energy: -32.750 where: short stacking energy: -16.539 Base-Backbone interact. energy: -0.444 local terms energy: -58.066164 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -90.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.013960 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -28.592 Base-Backbone interact. energy: -0.209 local terms energy: -60.052677 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -233.980475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980475 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -56.721 Base-Backbone interact. energy: -0.119 local terms energy: -85.940055 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -253.258157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.258157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.258157 (E_RNA) where: Base-Base interactions energy: -169.661 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.229 local terms energy: -83.368651 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -247.813215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.813215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.813215 (E_RNA) where: Base-Base interactions energy: -156.868 where: short stacking energy: -66.676 Base-Backbone interact. energy: 0.126 local terms energy: -91.070641 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -10.334 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -212.259116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.259116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.259116 (E_RNA) where: Base-Base interactions energy: -129.744 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.231 local terms energy: -82.283501 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -217.544499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.544499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.544499 (E_RNA) where: Base-Base interactions energy: -141.341 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.509 local terms energy: -75.694368 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -7.195 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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -217.292666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.292666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.292666 (E_RNA) where: Base-Base interactions energy: -144.989 where: short stacking energy: -63.211 Base-Backbone interact. energy: 1.307 local terms energy: -73.610119 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -6.728 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -159.707182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.707182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.707182 (E_RNA) where: Base-Base interactions energy: -100.911 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.803 local terms energy: -57.993301 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -93.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.193522 (E_RNA) where: Base-Base interactions energy: -30.019 where: short stacking energy: -27.089 Base-Backbone interact. energy: -0.484 local terms energy: -62.690503 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.287 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -91.878025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.878025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.878025 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -20.728 Base-Backbone interact. energy: -0.252 local terms energy: -58.737653 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: 1.307 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -79.211968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.211968 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -17.837 Base-Backbone interact. energy: 2.138 local terms energy: -47.226809 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -244.446971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.446971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.446971 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.020 local terms energy: -88.577831 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -239.721315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.721315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721315 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.196 local terms energy: -84.254928 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -238.641244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.641244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.641244 (E_RNA) where: Base-Base interactions energy: -154.564 where: short stacking energy: -59.315 Base-Backbone interact. energy: -0.200 local terms energy: -83.876949 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -238.197667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197667 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.163 local terms energy: -79.030684 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -185.612089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.612089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.612089 (E_RNA) where: Base-Base interactions energy: -112.616 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.163 local terms energy: -72.833804 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -211.579714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.579714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.579714 (E_RNA) where: Base-Base interactions energy: -142.022 where: short stacking energy: -49.038 Base-Backbone interact. energy: -0.127 local terms energy: -69.431094 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -11.224 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -132.270745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.270745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.270745 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.147 local terms energy: -65.955089 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -89.470248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470248 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.425 local terms energy: -55.409440 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -84.002374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.002374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.002374 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -32.279 Base-Backbone interact. energy: -0.071 local terms energy: -51.652489 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -88.670918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.670918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.670918 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.207 local terms energy: -62.908561 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -257.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.097930 (E_RNA) where: Base-Base interactions energy: -165.618 where: short stacking energy: -65.354 Base-Backbone interact. energy: 0.628 local terms energy: -92.107511 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -20.978 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -240.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.595774 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.214 local terms energy: -85.711192 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -10.583 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -225.585950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585950 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.530 local terms energy: -70.094736 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -225.125888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.125888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125888 (E_RNA) where: Base-Base interactions energy: -146.561 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.539 local terms energy: -78.025708 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -222.129065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.129065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.129065 (E_RNA) where: Base-Base interactions energy: -147.342 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.562 local terms energy: -74.225607 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.357 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -156.791274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.791274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.791274 (E_RNA) where: Base-Base interactions energy: -80.969 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.042 local terms energy: -75.780947 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.873 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: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -124.456093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.456093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.456093 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.290 local terms energy: -56.039331 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -8.203 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -130.701108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.701108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.701108 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.705 local terms energy: -65.120209 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -86.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.936359 (E_RNA) where: Base-Base interactions energy: -30.010 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.153 local terms energy: -56.773615 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -82.529954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529954 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -29.817 Base-Backbone interact. energy: 2.184 local terms energy: -43.856392 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -263.470948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.470948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.470948 (E_RNA) where: Base-Base interactions energy: -173.628 where: short stacking energy: -73.832 Base-Backbone interact. energy: -0.308 local terms energy: -89.534834 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -248.274152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.274152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.274152 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -72.791 Base-Backbone interact. energy: -1.001 local terms energy: -70.881221 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.446 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -232.289128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.289128 (E_RNA) where: Base-Base interactions energy: -155.496 where: short stacking energy: -62.805 Base-Backbone interact. energy: -0.513 local terms energy: -76.279854 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.734 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -231.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.082566 (E_RNA) where: Base-Base interactions energy: -148.225 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.043 local terms energy: -82.814689 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -7.178 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: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -221.370892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370892 (E_RNA) where: Base-Base interactions energy: -153.534 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.584 local terms energy: -67.252716 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -152.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.555493 (E_RNA) where: Base-Base interactions energy: -84.910 where: short stacking energy: -36.348 Base-Backbone interact. energy: -0.037 local terms energy: -67.608966 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -139.509524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.509524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.509524 (E_RNA) where: Base-Base interactions energy: -64.790 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.140 local terms energy: -74.580124 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -138.277293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.277293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.277293 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.136 local terms energy: -64.632485 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -10.457 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -82.404685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.404685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.404685 (E_RNA) where: Base-Base interactions energy: -19.895 where: short stacking energy: -18.987 Base-Backbone interact. energy: -0.289 local terms energy: -62.220835 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -88.161285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.161285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.161285 (E_RNA) where: Base-Base interactions energy: -36.395 where: short stacking energy: -14.359 Base-Backbone interact. energy: -0.183 local terms energy: -51.583953 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: 7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -258.989629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989629 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.170 local terms energy: -87.194847 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.656 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -255.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.249561 (E_RNA) where: Base-Base interactions energy: -165.816 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.184 local terms energy: -89.248824 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -241.743614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.743614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.743614 (E_RNA) where: Base-Base interactions energy: -160.884 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.139 local terms energy: -80.720109 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -231.734670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.734670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.734670 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.132 local terms energy: -80.595342 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -223.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050549 (E_RNA) where: Base-Base interactions energy: -146.951 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.155 local terms energy: -75.945248 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -20.597 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -160.734164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.734164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.734164 (E_RNA) where: Base-Base interactions energy: -90.827 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.042 local terms energy: -69.865128 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -151.834615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.834615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.834615 (E_RNA) where: Base-Base interactions energy: -83.455 where: short stacking energy: -39.858 Base-Backbone interact. energy: -1.341 local terms energy: -67.038492 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -150.667235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.667235 (E_RNA) where: Base-Base interactions energy: -90.731 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.436 local terms energy: -59.499750 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -9.332 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -102.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.689064 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -19.998 Base-Backbone interact. energy: 0.835 local terms energy: -63.974926 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.630 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -76.179836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.179836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.179836 (E_RNA) where: Base-Base interactions energy: -23.392 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.161 local terms energy: -52.626958 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -243.248161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.248161 (E_RNA) where: Base-Base interactions energy: -165.795 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.596 local terms energy: -76.856391 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -251.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.644411 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.749 local terms energy: -76.632972 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -21.003 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -254.651597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.651597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.651597 (E_RNA) where: Base-Base interactions energy: -173.064 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.443 local terms energy: -81.144889 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -23.025 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -230.505443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.505443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.505443 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -63.193 Base-Backbone interact. energy: -1.068 local terms energy: -83.094529 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.349 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -206.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.425631 (E_RNA) where: Base-Base interactions energy: -126.698 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.342 local terms energy: -79.386163 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -151.424578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.424578 (E_RNA) where: Base-Base interactions energy: -84.818 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.334 local terms energy: -66.272370 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -110.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342635 (E_RNA) where: Base-Base interactions energy: -51.148 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.115 local terms energy: -59.079604 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -100.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915961 (E_RNA) where: Base-Base interactions energy: -41.890 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.489 local terms energy: -58.537159 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -134.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.770037 (E_RNA) where: Base-Base interactions energy: -71.200 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.128 local terms energy: -63.442008 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.053 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: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -84.532886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.532886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.532886 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -19.142 Base-Backbone interact. energy: 1.708 local terms energy: -52.847213 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -259.659887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.659887 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.339 local terms energy: -90.690392 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.138 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -243.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.495151 (E_RNA) where: Base-Base interactions energy: -159.227 where: short stacking energy: -66.300 Base-Backbone interact. energy: -1.275 local terms energy: -82.992708 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -241.129989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129989 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.017 local terms energy: -84.367546 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -226.856084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.856084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.856084 (E_RNA) where: Base-Base interactions energy: -153.104 where: short stacking energy: -66.169 Base-Backbone interact. energy: 0.425 local terms energy: -74.176699 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.882 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -215.252282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.252282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.252282 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.362 local terms energy: -80.902545 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -173.076363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.076363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.076363 (E_RNA) where: Base-Base interactions energy: -102.562 where: short stacking energy: -40.604 Base-Backbone interact. energy: 0.269 local terms energy: -70.783169 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -108.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.175888 (E_RNA) where: Base-Base interactions energy: -48.337 where: short stacking energy: -25.957 Base-Backbone interact. energy: 0.008 local terms energy: -59.847018 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -0.912 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: 410 Temperature: 1.250000 Total energy: -100.119100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.119100 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -30.316 Base-Backbone interact. energy: -0.577 local terms energy: -62.704863 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -85.326186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.326186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.326186 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.420 local terms energy: -53.425945 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -79.166327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.166327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.166327 (E_RNA) where: Base-Base interactions energy: -27.478 where: short stacking energy: -25.022 Base-Backbone interact. energy: -1.451 local terms energy: -50.237242 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: 1.183 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: 411 Temperature: 0.900000 Total energy: -253.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.138052 (E_RNA) where: Base-Base interactions energy: -169.676 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.282 local terms energy: -83.179772 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -234.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.113254 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -55.570 Base-Backbone interact. energy: 0.977 local terms energy: -84.984256 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -242.448526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.448526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.448526 (E_RNA) where: Base-Base interactions energy: -156.465 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.471 local terms energy: -85.512910 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -224.684551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.684551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.684551 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.411 local terms energy: -72.946947 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -214.659795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.659795 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -53.204 Base-Backbone interact. energy: -0.497 local terms energy: -81.950780 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -177.159321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.159321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.159321 (E_RNA) where: Base-Base interactions energy: -105.745 where: short stacking energy: -51.131 Base-Backbone interact. energy: 1.899 local terms energy: -73.312609 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -10.069 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -88.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.745955 (E_RNA) where: Base-Base interactions energy: -27.745 where: short stacking energy: -18.551 Base-Backbone interact. energy: -0.209 local terms energy: -60.792394 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -99.788047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.788047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.788047 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.250 local terms energy: -58.852628 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -85.281582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.281582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.281582 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -24.879 Base-Backbone interact. energy: -1.245 local terms energy: -56.035631 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -88.339635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.339635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.339635 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -14.164 Base-Backbone interact. energy: -0.481 local terms energy: -47.124745 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 6.333 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: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -263.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.666218 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.439 local terms energy: -83.267534 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -234.422882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.422882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.422882 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.004 local terms energy: -88.222950 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -240.994495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994495 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.303 local terms energy: -78.778356 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -15.942 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -231.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.534579 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -65.294 Base-Backbone interact. energy: 0.022 local terms energy: -68.714387 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -8.990 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -8.352 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -193.842382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.842382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.842382 (E_RNA) where: Base-Base interactions energy: -125.457 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.835 local terms energy: -67.549659 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -181.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353960 (E_RNA) where: Base-Base interactions energy: -120.993 where: short stacking energy: -46.345 Base-Backbone interact. energy: -0.220 local terms energy: -60.140750 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -12.771 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -147.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.083666 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -31.199 Base-Backbone interact. energy: 1.881 local terms energy: -60.602517 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -90.021916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.021916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.021916 (E_RNA) where: Base-Base interactions energy: -32.274 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.996 local terms energy: -56.751317 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -4.891 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -88.912302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.912302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.912302 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.004 local terms energy: -62.274836 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -6.212 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -76.486920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.486920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.486920 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -29.909 Base-Backbone interact. energy: 0.070 local terms energy: -41.317112 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -267.074918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074918 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.267 local terms energy: -83.313063 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -235.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.841842 (E_RNA) where: Base-Base interactions energy: -156.853 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.045 local terms energy: -78.943889 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -228.808626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.808626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.808626 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -56.053 Base-Backbone interact. energy: 4.709 local terms energy: -77.816875 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -233.327668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.327668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.327668 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.381 local terms energy: -81.491747 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.399 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -222.884293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.884293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.884293 (E_RNA) where: Base-Base interactions energy: -152.876 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.179 local terms energy: -69.829327 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -4.570 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -163.523022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.523022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.523022 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.040 local terms energy: -70.083008 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -169.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.300358 (E_RNA) where: Base-Base interactions energy: -108.017 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.129 local terms energy: -61.154131 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -10.386 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -89.779655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.779655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.779655 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -16.035 Base-Backbone interact. energy: -0.168 local terms energy: -58.195935 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -9.989 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -89.088149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.088149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.088149 (E_RNA) where: Base-Base interactions energy: -28.188 where: short stacking energy: -24.748 Base-Backbone interact. energy: 0.097 local terms energy: -60.997510 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -81.485997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.485997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.485997 (E_RNA) where: Base-Base interactions energy: -30.781 where: short stacking energy: -30.781 Base-Backbone interact. energy: 2.192 local terms energy: -52.896687 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.717 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -240.908639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908639 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.237 local terms energy: -85.252706 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -17.692 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -228.264494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.264494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.264494 (E_RNA) where: Base-Base interactions energy: -152.873 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.012 local terms energy: -75.379801 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -246.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.830665 (E_RNA) where: Base-Base interactions energy: -166.202 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.207 local terms energy: -80.421754 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -219.354359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.354359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.354359 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -63.420 Base-Backbone interact. energy: 2.422 local terms energy: -75.850714 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -164.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.019702 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -48.612 Base-Backbone interact. energy: -0.257 local terms energy: -75.258737 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -229.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.222531 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.279 local terms energy: -69.967274 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -7.514 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -98.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.673872 (E_RNA) where: Base-Base interactions energy: -42.374 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.511 local terms energy: -55.788799 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -121.376844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.376844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.376844 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.332 local terms energy: -62.238312 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -97.612285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.612285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.612285 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -23.299 Base-Backbone interact. energy: -0.902 local terms energy: -50.592630 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -77.545355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.545355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.545355 (E_RNA) where: Base-Base interactions energy: -29.068 where: short stacking energy: -20.421 Base-Backbone interact. energy: -0.250 local terms energy: -48.227499 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: 3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -252.413600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.413600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.413600 (E_RNA) where: Base-Base interactions energy: -174.079 where: short stacking energy: -73.447 Base-Backbone interact. energy: 0.356 local terms energy: -78.690349 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -5.702 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -237.656399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.656399 (E_RNA) where: Base-Base interactions energy: -162.149 where: short stacking energy: -56.591 Base-Backbone interact. energy: 0.058 local terms energy: -75.565192 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -230.123873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.123873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.123873 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -62.092 Base-Backbone interact. energy: 0.593 local terms energy: -79.737863 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -230.215446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.215446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.215446 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -61.312 Base-Backbone interact. energy: 0.488 local terms energy: -76.951774 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -190.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.516376 (E_RNA) where: Base-Base interactions energy: -112.006 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.142 local terms energy: -78.368886 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -221.130219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.130219 (E_RNA) where: Base-Base interactions energy: -159.827 where: short stacking energy: -48.229 Base-Backbone interact. energy: -0.497 local terms energy: -60.806525 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -93.287531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287531 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -22.117 Base-Backbone interact. energy: 1.214 local terms energy: -61.850792 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.762 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -92.148356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.148356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.148356 (E_RNA) where: Base-Base interactions energy: -37.930 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.151 local terms energy: -54.067947 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -149.501918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.501918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.501918 (E_RNA) where: Base-Base interactions energy: -81.890 where: short stacking energy: -35.258 Base-Backbone interact. energy: 0.311 local terms energy: -67.922816 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -83.701412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.701412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.701412 (E_RNA) where: Base-Base interactions energy: -27.949 where: short stacking energy: -19.086 Base-Backbone interact. energy: -1.877 local terms energy: -53.875713 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -8.048 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -262.103707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.103707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.103707 (E_RNA) where: Base-Base interactions energy: -171.988 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.373 local terms energy: -89.742665 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -20.458 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -230.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.209590 (E_RNA) where: Base-Base interactions energy: -143.364 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.194 local terms energy: -86.651619 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -226.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.750086 (E_RNA) where: Base-Base interactions energy: -147.305 where: short stacking energy: -57.254 Base-Backbone interact. energy: -0.144 local terms energy: -79.301581 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -216.186346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186346 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.600 local terms energy: -76.217913 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -16.999 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -228.224498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224498 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -51.954 Base-Backbone interact. energy: 0.379 local terms energy: -62.937256 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -12.570 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -194.231515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.231515 (E_RNA) where: Base-Base interactions energy: -123.097 where: short stacking energy: -64.449 Base-Backbone interact. energy: -0.076 local terms energy: -71.057979 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -96.066488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.066488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.066488 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.090 local terms energy: -55.292666 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -7.805 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -88.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.763818 (E_RNA) where: Base-Base interactions energy: -21.724 where: short stacking energy: -21.724 Base-Backbone interact. energy: 0.488 local terms energy: -67.527928 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -141.463981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.463981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.463981 (E_RNA) where: Base-Base interactions energy: -79.832 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.452 local terms energy: -61.180342 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.860 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: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -83.757613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.757613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.757613 (E_RNA) where: Base-Base interactions energy: -24.377 where: short stacking energy: -24.377 Base-Backbone interact. energy: -0.142 local terms energy: -59.237851 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -251.118129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.118129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.118129 (E_RNA) where: Base-Base interactions energy: -166.639 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.352 local terms energy: -84.127057 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -239.558222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.558222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558222 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.009 local terms energy: -86.958355 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -19.137 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: 417 Temperature: 1.000000 Total energy: -238.713075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.713075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.713075 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -62.698 Base-Backbone interact. energy: 0.190 local terms energy: -81.664682 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -16.886 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -230.680845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.680845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.680845 (E_RNA) where: Base-Base interactions energy: -155.380 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.931 local terms energy: -74.369092 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -214.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.468519 (E_RNA) where: Base-Base interactions energy: -138.930 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.198 local terms energy: -75.340348 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -178.144869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.144869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.144869 (E_RNA) where: Base-Base interactions energy: -111.631 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.287 local terms energy: -66.227538 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -103.450513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.450513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.450513 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.244 local terms energy: -61.426634 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -9.229 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -169.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.454142 (E_RNA) where: Base-Base interactions energy: -113.575 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.552 local terms energy: -55.327516 where: bonds (distance) C4'-P energy: -2.488 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.694 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -90.439827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439827 (E_RNA) where: Base-Base interactions energy: -31.509 where: short stacking energy: -26.584 Base-Backbone interact. energy: 0.295 local terms energy: -59.225333 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -5.961 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -85.707119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.707119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.707119 (E_RNA) where: Base-Base interactions energy: -18.822 where: short stacking energy: -18.822 Base-Backbone interact. energy: -1.055 local terms energy: -65.830072 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -239.464502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.464502 (E_RNA) where: Base-Base interactions energy: -157.955 where: short stacking energy: -61.589 Base-Backbone interact. energy: 0.540 local terms energy: -82.048882 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -15.662 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -237.583288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.583288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.583288 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.149 local terms energy: -85.652900 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -235.692161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.692161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.692161 (E_RNA) where: Base-Base interactions energy: -154.390 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.103 local terms energy: -81.198894 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -221.890579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.890579 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -62.448 Base-Backbone interact. energy: -2.390 local terms energy: -74.207266 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -14.882 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -210.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.422572 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -50.540 Base-Backbone interact. energy: 0.658 local terms energy: -72.662345 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -166.783780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.783780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.783780 (E_RNA) where: Base-Base interactions energy: -95.303 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.063 local terms energy: -71.417775 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -161.434520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.434520 (E_RNA) where: Base-Base interactions energy: -101.719 where: short stacking energy: -49.270 Base-Backbone interact. energy: -0.183 local terms energy: -59.532702 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -87.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.939592 (E_RNA) where: Base-Base interactions energy: -30.257 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.134 local terms energy: -57.548733 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -104.085451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.085451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.085451 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -17.319 Base-Backbone interact. energy: -0.036 local terms energy: -61.050461 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -85.175620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.175620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.175620 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -5.278 Base-Backbone interact. energy: -0.212 local terms energy: -45.052241 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -240.381132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.381132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.381132 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -61.230 Base-Backbone interact. energy: -1.144 local terms energy: -78.978778 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -241.584236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584236 (E_RNA) where: Base-Base interactions energy: -151.146 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.645 local terms energy: -89.793144 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -224.614211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.614211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.614211 (E_RNA) where: Base-Base interactions energy: -146.542 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.020 local terms energy: -78.053087 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -16.116 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -220.317942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317942 (E_RNA) where: Base-Base interactions energy: -146.987 where: short stacking energy: -55.949 Base-Backbone interact. energy: -0.109 local terms energy: -73.221505 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -12.034 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -223.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694993 (E_RNA) where: Base-Base interactions energy: -152.867 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.380 local terms energy: -70.447658 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -180.548637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.548637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.548637 (E_RNA) where: Base-Base interactions energy: -113.234 where: short stacking energy: -47.587 Base-Backbone interact. energy: -0.298 local terms energy: -67.015896 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -154.935586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.935586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.935586 (E_RNA) where: Base-Base interactions energy: -98.680 where: short stacking energy: -44.904 Base-Backbone interact. energy: 0.928 local terms energy: -57.183414 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -99.196224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.196224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.196224 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.133 local terms energy: -66.951808 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.345434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.345434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.345434 (E_RNA) where: Base-Base interactions energy: -40.719 where: short stacking energy: -27.617 Base-Backbone interact. energy: 2.983 local terms energy: -45.608841 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -9.470 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -97.758750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.758750 (E_RNA) where: Base-Base interactions energy: -32.521 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.101 local terms energy: -65.136660 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -10.965 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -243.100942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.100942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.100942 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.498 local terms energy: -84.590240 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -21.931 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -235.121256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121256 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -55.128 Base-Backbone interact. energy: 0.286 local terms energy: -81.708812 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -13.204 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: 420 Temperature: 1.000000 Total energy: -229.451922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451922 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -54.204 Base-Backbone interact. energy: -1.568 local terms energy: -80.384939 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -218.586356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.586356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.586356 (E_RNA) where: Base-Base interactions energy: -141.893 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.717 local terms energy: -75.976095 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -204.325274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325274 (E_RNA) where: Base-Base interactions energy: -131.816 where: short stacking energy: -52.266 Base-Backbone interact. energy: -1.040 local terms energy: -71.469475 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -190.767048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.767048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.767048 (E_RNA) where: Base-Base interactions energy: -114.029 where: short stacking energy: -53.467 Base-Backbone interact. energy: -0.363 local terms energy: -76.375533 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -140.235970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.235970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.235970 (E_RNA) where: Base-Base interactions energy: -88.260 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.564 local terms energy: -51.411728 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -136.791143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.791143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.791143 (E_RNA) where: Base-Base interactions energy: -81.833 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.314 local terms energy: -54.644624 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -89.924249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.924249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.924249 (E_RNA) where: Base-Base interactions energy: -34.891 where: short stacking energy: -13.032 Base-Backbone interact. energy: 2.749 local terms energy: -57.782061 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -91.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868495 (E_RNA) where: Base-Base interactions energy: -31.413 where: short stacking energy: -23.906 Base-Backbone interact. energy: 0.433 local terms energy: -60.888790 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -243.080709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.080709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.080709 (E_RNA) where: Base-Base interactions energy: -161.653 where: short stacking energy: -68.843 Base-Backbone interact. energy: 0.617 local terms energy: -82.044176 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -16.609 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -231.293576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293576 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.532 local terms energy: -77.146227 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -217.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.166062 (E_RNA) where: Base-Base interactions energy: -147.541 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.416 local terms energy: -69.208523 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -220.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.809911 (E_RNA) where: Base-Base interactions energy: -135.932 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.825 local terms energy: -84.053289 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -208.511540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511540 (E_RNA) where: Base-Base interactions energy: -132.869 where: short stacking energy: -50.566 Base-Backbone interact. energy: -1.173 local terms energy: -74.468791 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -142.847671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.847671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.847671 (E_RNA) where: Base-Base interactions energy: -76.173 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.090 local terms energy: -66.584591 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.790 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -175.041987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.041987 (E_RNA) where: Base-Base interactions energy: -100.523 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.043 local terms energy: -74.475951 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -12.842 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -95.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694806 (E_RNA) where: Base-Base interactions energy: -40.508 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.541 local terms energy: -54.645699 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -134.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.376581 (E_RNA) where: Base-Base interactions energy: -80.992 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.385 local terms energy: -52.999734 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -78.809881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.809881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.809881 (E_RNA) where: Base-Base interactions energy: -23.643 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.826 local terms energy: -54.340506 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -4.975 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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -244.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043885 (E_RNA) where: Base-Base interactions energy: -160.230 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.169 local terms energy: -83.644763 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -250.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.289616 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.508 local terms energy: -79.634645 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.257 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -228.636024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636024 (E_RNA) where: Base-Base interactions energy: -146.088 where: short stacking energy: -58.778 Base-Backbone interact. energy: -1.471 local terms energy: -81.077584 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -225.474698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.474698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.474698 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.001 local terms energy: -75.387791 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -18.850 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -218.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047807 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.050 local terms energy: -70.547395 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -147.479302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.479302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.479302 (E_RNA) where: Base-Base interactions energy: -83.857 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.752 local terms energy: -62.869959 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -0.878 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -169.020395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.020395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.020395 (E_RNA) where: Base-Base interactions energy: -104.608 where: short stacking energy: -47.864 Base-Backbone interact. energy: -1.539 local terms energy: -62.872520 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -94.287698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.287698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.287698 (E_RNA) where: Base-Base interactions energy: -28.900 where: short stacking energy: -23.281 Base-Backbone interact. energy: -0.174 local terms energy: -65.214050 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -90.941784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.941784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.941784 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.039 local terms energy: -56.124014 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -80.341162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.341162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.341162 (E_RNA) where: Base-Base interactions energy: -34.637 where: short stacking energy: -19.717 Base-Backbone interact. energy: -0.086 local terms energy: -45.618683 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -240.584960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.584960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.584960 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.020 local terms energy: -81.357120 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.689 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -254.224660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.224660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.224660 (E_RNA) where: Base-Base interactions energy: -169.066 where: short stacking energy: -62.489 Base-Backbone interact. energy: -1.399 local terms energy: -83.760322 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.247 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -218.583832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.583832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.583832 (E_RNA) where: Base-Base interactions energy: -141.674 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.089 local terms energy: -76.821232 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -228.735916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.735916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.735916 (E_RNA) where: Base-Base interactions energy: -148.884 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.069 local terms energy: -79.782312 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -213.075441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075441 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.114 local terms energy: -74.182644 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -157.111817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.111817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.111817 (E_RNA) where: Base-Base interactions energy: -88.718 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.124 local terms energy: -68.270146 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -169.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.597467 (E_RNA) where: Base-Base interactions energy: -103.636 where: short stacking energy: -49.925 Base-Backbone interact. energy: -0.809 local terms energy: -65.152365 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -99.576231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.576231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.576231 (E_RNA) where: Base-Base interactions energy: -36.917 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.210 local terms energy: -62.450095 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -86.622419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.622419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.622419 (E_RNA) where: Base-Base interactions energy: -27.529 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.385 local terms energy: -58.707843 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -94.940404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.940404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.940404 (E_RNA) where: Base-Base interactions energy: -31.139 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.253 local terms energy: -63.548238 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -250.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.977494 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.324 local terms energy: -84.529031 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.614 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -233.878891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.878891 (E_RNA) where: Base-Base interactions energy: -155.445 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.014 local terms energy: -78.420474 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -17.481 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -216.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.654191 (E_RNA) where: Base-Base interactions energy: -137.587 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.161 local terms energy: -78.906558 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -18.126 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -228.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073359 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.079 local terms energy: -79.323647 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -190.360828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.360828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.360828 (E_RNA) where: Base-Base interactions energy: -108.917 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.241 local terms energy: -81.202042 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -13.768 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: 424 Temperature: 1.150000 Total energy: -210.161364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.161364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.161364 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.351 local terms energy: -75.043215 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -17.396 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -87.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.392546 (E_RNA) where: Base-Base interactions energy: -26.880 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.769 local terms energy: -59.743588 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.167 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: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -165.305714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.305714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.305714 (E_RNA) where: Base-Base interactions energy: -110.185 where: short stacking energy: -47.365 Base-Backbone interact. energy: 3.483 local terms energy: -58.603424 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -92.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.267256 (E_RNA) where: Base-Base interactions energy: -43.564 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.091 local terms energy: -48.612153 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -86.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.641743 (E_RNA) where: Base-Base interactions energy: -42.031 where: short stacking energy: -19.290 Base-Backbone interact. energy: 1.012 local terms energy: -45.623063 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -261.033963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.033963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.033963 (E_RNA) where: Base-Base interactions energy: -172.715 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.268 local terms energy: -88.051383 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -17.020 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -230.709406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.709406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.709406 (E_RNA) where: Base-Base interactions energy: -151.545 where: short stacking energy: -58.855 Base-Backbone interact. energy: -0.932 local terms energy: -78.232880 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -218.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.348002 (E_RNA) where: Base-Base interactions energy: -132.119 where: short stacking energy: -42.211 Base-Backbone interact. energy: 0.271 local terms energy: -86.500403 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -224.732425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.732425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.732425 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -63.540 Base-Backbone interact. energy: -0.034 local terms energy: -77.020749 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -192.031289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.031289 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.141 local terms energy: -73.388384 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -222.476150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.476150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476150 (E_RNA) where: Base-Base interactions energy: -149.706 where: short stacking energy: -59.985 Base-Backbone interact. energy: 0.815 local terms energy: -73.585657 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -13.371 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -107.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745288 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -32.779 Base-Backbone interact. energy: 0.207 local terms energy: -64.379571 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -1.854 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -105.959431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.959431 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.020 local terms energy: -60.214995 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -83.852819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.852819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.852819 (E_RNA) where: Base-Base interactions energy: -22.228 where: short stacking energy: -19.008 Base-Backbone interact. energy: -0.276 local terms energy: -61.348737 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -75.996174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.996174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.996174 (E_RNA) where: Base-Base interactions energy: -29.970 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.207 local terms energy: -45.819247 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -7.301 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -256.047231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.047231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.047231 (E_RNA) where: Base-Base interactions energy: -167.881 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.078 local terms energy: -88.088559 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -15.482 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -232.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.894026 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.803 local terms energy: -82.904594 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -222.772104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772104 (E_RNA) where: Base-Base interactions energy: -146.577 where: short stacking energy: -56.906 Base-Backbone interact. energy: 1.987 local terms energy: -78.181905 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -215.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136654 (E_RNA) where: Base-Base interactions energy: -135.123 where: short stacking energy: -56.562 Base-Backbone interact. energy: -0.180 local terms energy: -79.833880 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -213.941560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.941560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.941560 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.697 local terms energy: -66.462703 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -9.421 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -182.986016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.986016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.986016 (E_RNA) where: Base-Base interactions energy: -109.875 where: short stacking energy: -57.647 Base-Backbone interact. energy: 0.225 local terms energy: -73.336152 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -101.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.949118 (E_RNA) where: Base-Base interactions energy: -35.834 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.157 local terms energy: -65.957512 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -124.304193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.304193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.304193 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -34.850 Base-Backbone interact. energy: -0.590 local terms energy: -59.733397 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -90.121658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.121658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.121658 (E_RNA) where: Base-Base interactions energy: -30.488 where: short stacking energy: -23.315 Base-Backbone interact. energy: 0.006 local terms energy: -59.639276 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -84.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.713342 (E_RNA) where: Base-Base interactions energy: -26.417 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.134 local terms energy: -58.162373 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -270.550772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.550772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.550772 (E_RNA) where: Base-Base interactions energy: -181.885 where: short stacking energy: -72.062 Base-Backbone interact. energy: -1.948 local terms energy: -86.717736 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -230.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.980633 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.143 local terms energy: -75.792462 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -221.353142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353142 (E_RNA) where: Base-Base interactions energy: -139.437 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.085 local terms energy: -81.831211 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -224.732215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.732215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.732215 (E_RNA) where: Base-Base interactions energy: -151.236 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.060 local terms energy: -73.436164 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -17.408 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: 427 Temperature: 1.100000 Total energy: -222.900430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.900430 (E_RNA) where: Base-Base interactions energy: -141.106 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.644 local terms energy: -81.151011 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -177.816485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.816485 (E_RNA) where: Base-Base interactions energy: -106.036 where: short stacking energy: -54.154 Base-Backbone interact. energy: -0.111 local terms energy: -71.670281 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -89.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.900930 (E_RNA) where: Base-Base interactions energy: -30.811 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.425 local terms energy: -58.664878 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -98.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.011031 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -35.318 Base-Backbone interact. energy: -0.014 local terms energy: -59.360509 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -84.882417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.882417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.882417 (E_RNA) where: Base-Base interactions energy: -24.888 where: short stacking energy: -24.576 Base-Backbone interact. energy: -0.868 local terms energy: -59.126117 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.624286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.624286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.624286 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -24.822 Base-Backbone interact. energy: -0.766 local terms energy: -47.937964 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -259.534660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534660 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.133 local terms energy: -88.586107 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -19.125 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -231.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.998840 (E_RNA) where: Base-Base interactions energy: -157.706 where: short stacking energy: -63.441 Base-Backbone interact. energy: 1.596 local terms energy: -75.888346 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -231.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475487 (E_RNA) where: Base-Base interactions energy: -149.870 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.129 local terms energy: -81.476400 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -225.091786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.091786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.091786 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.081 local terms energy: -68.263691 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -9.765 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -193.395058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.395058 (E_RNA) where: Base-Base interactions energy: -115.979 where: short stacking energy: -59.945 Base-Backbone interact. energy: 0.534 local terms energy: -77.950316 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -202.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.635229 (E_RNA) where: Base-Base interactions energy: -140.253 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.955 local terms energy: -61.427069 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -121.309833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.309833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.309833 (E_RNA) where: Base-Base interactions energy: -55.511 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.005 local terms energy: -65.794461 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -16.248 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -109.784428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.784428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.784428 (E_RNA) where: Base-Base interactions energy: -43.771 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.116 local terms energy: -65.896762 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.437 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -83.383163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.383163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.383163 (E_RNA) where: Base-Base interactions energy: -17.147 where: short stacking energy: -14.529 Base-Backbone interact. energy: -0.996 local terms energy: -65.240010 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -1.373 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -104.092710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.092710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.092710 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.131 local terms energy: -67.478244 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -8.890 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -250.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.632148 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.412 local terms energy: -85.058496 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -234.670970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.670970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670970 (E_RNA) where: Base-Base interactions energy: -153.687 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.009 local terms energy: -80.975237 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -234.809336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.809336 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.031 local terms energy: -80.247439 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -14.234 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -232.991781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.991781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.991781 (E_RNA) where: Base-Base interactions energy: -151.485 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.056 local terms energy: -81.450221 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -183.570488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.570488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.570488 (E_RNA) where: Base-Base interactions energy: -111.813 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.135 local terms energy: -71.622179 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -170.231177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.231177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.231177 (E_RNA) where: Base-Base interactions energy: -107.716 where: short stacking energy: -44.274 Base-Backbone interact. energy: -0.137 local terms energy: -62.378027 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -119.748226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.748226 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.123 local terms energy: -62.742662 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -91.002548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.002548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.002548 (E_RNA) where: Base-Base interactions energy: -25.809 where: short stacking energy: -19.775 Base-Backbone interact. energy: -0.158 local terms energy: -65.035159 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -86.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.732292 (E_RNA) where: Base-Base interactions energy: -32.052 where: short stacking energy: -22.082 Base-Backbone interact. energy: -0.445 local terms energy: -54.235769 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -94.460688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.460688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.460688 (E_RNA) where: Base-Base interactions energy: -33.723 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.366 local terms energy: -60.371233 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -246.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.012365 (E_RNA) where: Base-Base interactions energy: -157.806 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.207 local terms energy: -87.998465 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -253.250259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.250259 (E_RNA) where: Base-Base interactions energy: -171.048 where: short stacking energy: -68.747 Base-Backbone interact. energy: -1.722 local terms energy: -80.480629 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -217.417041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.417041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.417041 (E_RNA) where: Base-Base interactions energy: -144.930 where: short stacking energy: -59.545 Base-Backbone interact. energy: -0.080 local terms energy: -72.406771 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -218.453673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453673 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -58.360 Base-Backbone interact. energy: -0.114 local terms energy: -73.431772 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -186.608424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.608424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608424 (E_RNA) where: Base-Base interactions energy: -119.607 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.857 local terms energy: -66.144759 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -172.201150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.201150 (E_RNA) where: Base-Base interactions energy: -116.191 where: short stacking energy: -46.600 Base-Backbone interact. energy: -0.254 local terms energy: -55.756137 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -12.091 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -107.805263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805263 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.539 local terms energy: -49.077616 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -2.372 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -94.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280633 (E_RNA) where: Base-Base interactions energy: -22.967 where: short stacking energy: -20.998 Base-Backbone interact. energy: -0.090 local terms energy: -71.223541 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -86.404827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.404827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.404827 (E_RNA) where: Base-Base interactions energy: -38.904 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.506 local terms energy: -46.994028 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: -5.094 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -80.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066805 (E_RNA) where: Base-Base interactions energy: -23.160 where: short stacking energy: -21.913 Base-Backbone interact. energy: -0.090 local terms energy: -56.816723 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -11.850 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.239464 (E_RNA) where: Base-Base interactions energy: -159.297 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.062 local terms energy: -78.880370 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -17.400 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -257.890742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890742 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.582 local terms energy: -77.760953 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -224.285664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285664 (E_RNA) where: Base-Base interactions energy: -139.069 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.157 local terms energy: -85.058916 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -17.529 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -198.401339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.401339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.401339 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -48.190 Base-Backbone interact. energy: -0.288 local terms energy: -68.321355 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -203.730888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730888 (E_RNA) where: Base-Base interactions energy: -131.404 where: short stacking energy: -47.378 Base-Backbone interact. energy: -1.899 local terms energy: -70.428126 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.008 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -168.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.812485 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.253 local terms energy: -52.452655 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -101.773636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773636 (E_RNA) where: Base-Base interactions energy: -46.570 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.193 local terms energy: -55.010837 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -105.510947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.510947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.510947 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -32.149 Base-Backbone interact. energy: -0.856 local terms energy: -68.781909 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -6.740 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -92.080240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.080240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.080240 (E_RNA) where: Base-Base interactions energy: -40.078 where: short stacking energy: -33.206 Base-Backbone interact. energy: 0.141 local terms energy: -52.142826 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -85.978700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.978700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.978700 (E_RNA) where: Base-Base interactions energy: -22.698 where: short stacking energy: -22.798 Base-Backbone interact. energy: -0.248 local terms energy: -63.032543 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -256.848416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.848416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.848416 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -67.151 Base-Backbone interact. energy: -1.031 local terms energy: -86.020188 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -229.072912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.072912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.072912 (E_RNA) where: Base-Base interactions energy: -146.989 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.166 local terms energy: -81.918466 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -15.025 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -224.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.715073 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -60.570 Base-Backbone interact. energy: 0.063 local terms energy: -75.789063 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -215.151512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.151512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.151512 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -57.520 Base-Backbone interact. energy: 0.279 local terms energy: -67.455428 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -10.693 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: 432 Temperature: 1.100000 Total energy: -215.979118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.979118 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.609 local terms energy: -65.332905 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -175.830664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.830664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.830664 (E_RNA) where: Base-Base interactions energy: -102.309 where: short stacking energy: -49.026 Base-Backbone interact. energy: -0.013 local terms energy: -73.508582 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.030 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: 432 Temperature: 1.200000 Total energy: -103.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997519 (E_RNA) where: Base-Base interactions energy: -30.244 where: short stacking energy: -24.080 Base-Backbone interact. energy: -0.237 local terms energy: -73.515642 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -7.933 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: 432 Temperature: 1.250000 Total energy: -89.575920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.575920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.575920 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.244 local terms energy: -55.127457 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: 1.483 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -90.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.278954 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -29.513 Base-Backbone interact. energy: -0.227 local terms energy: -59.284291 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -8.045 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: 432 Temperature: 1.350000 Total energy: -74.664936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.664936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.664936 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -21.016 Base-Backbone interact. energy: -0.189 local terms energy: -50.817722 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -0.644 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -257.014690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.014690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.014690 (E_RNA) where: Base-Base interactions energy: -174.528 where: short stacking energy: -61.518 Base-Backbone interact. energy: 1.152 local terms energy: -83.638403 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -228.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.513007 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -60.282 Base-Backbone interact. energy: -1.041 local terms energy: -85.466188 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -236.218546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.218546 (E_RNA) where: Base-Base interactions energy: -159.103 where: short stacking energy: -73.107 Base-Backbone interact. energy: 0.605 local terms energy: -77.719629 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.285 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -204.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.515453 (E_RNA) where: Base-Base interactions energy: -133.514 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.496 local terms energy: -70.504832 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -210.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.039168 (E_RNA) where: Base-Base interactions energy: -139.939 where: short stacking energy: -49.413 Base-Backbone interact. energy: 0.429 local terms energy: -70.529593 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -11.246 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -152.449236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.449236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.449236 (E_RNA) where: Base-Base interactions energy: -84.901 where: short stacking energy: -36.761 Base-Backbone interact. energy: -1.231 local terms energy: -66.317050 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -6.012 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -95.721507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.721507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.721507 (E_RNA) where: Base-Base interactions energy: -44.270 where: short stacking energy: -15.909 Base-Backbone interact. energy: -0.288 local terms energy: -51.163349 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: 6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -90.030372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030372 (E_RNA) where: Base-Base interactions energy: -25.053 where: short stacking energy: -23.120 Base-Backbone interact. energy: -0.180 local terms energy: -64.797310 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -84.722548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.722548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.722548 (E_RNA) where: Base-Base interactions energy: -25.979 where: short stacking energy: -21.850 Base-Backbone interact. energy: -0.168 local terms energy: -58.576112 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -90.158126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.158126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.158126 (E_RNA) where: Base-Base interactions energy: -29.055 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.660 local terms energy: -60.443038 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -4.453 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -264.990516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990516 (E_RNA) where: Base-Base interactions energy: -172.181 where: short stacking energy: -67.523 Base-Backbone interact. energy: -1.508 local terms energy: -91.300703 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -20.319 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -227.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.316016 (E_RNA) where: Base-Base interactions energy: -142.587 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.053 local terms energy: -84.675515 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -237.742971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.742971 (E_RNA) where: Base-Base interactions energy: -152.554 where: short stacking energy: -61.397 Base-Backbone interact. energy: 2.176 local terms energy: -87.365399 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.355 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -221.179197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.179197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.179197 (E_RNA) where: Base-Base interactions energy: -153.686 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.525 local terms energy: -66.967809 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -15.900 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -176.320871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.320871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.320871 (E_RNA) where: Base-Base interactions energy: -110.098 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.074 local terms energy: -66.148629 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -215.274992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.274992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.274992 (E_RNA) where: Base-Base interactions energy: -137.931 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.381 local terms energy: -76.962881 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -102.528225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.528225 (E_RNA) where: Base-Base interactions energy: -35.551 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.965 local terms energy: -66.012209 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -94.968286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968286 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.114 local terms energy: -64.675341 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -4.299 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -77.717893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.717893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.717893 (E_RNA) where: Base-Base interactions energy: -21.669 where: short stacking energy: -19.106 Base-Backbone interact. energy: -0.286 local terms energy: -55.762215 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: 2.078 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -83.049660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.049660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.049660 (E_RNA) where: Base-Base interactions energy: -29.730 where: short stacking energy: -29.415 Base-Backbone interact. energy: 0.155 local terms energy: -53.473867 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -253.138237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.138237 (E_RNA) where: Base-Base interactions energy: -173.403 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.302 local terms energy: -79.432827 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -252.296183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.296183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.296183 (E_RNA) where: Base-Base interactions energy: -172.839 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.398 local terms energy: -79.058557 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -224.597152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.597152 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.085 local terms energy: -81.434564 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.891 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -216.691524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.691524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.691524 (E_RNA) where: Base-Base interactions energy: -143.357 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.223 local terms energy: -73.111179 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -167.987313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.987313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.987313 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -47.259 Base-Backbone interact. energy: -0.252 local terms energy: -66.302097 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -11.482 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -206.281918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.281918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.281918 (E_RNA) where: Base-Base interactions energy: -134.068 where: short stacking energy: -56.177 Base-Backbone interact. energy: -0.041 local terms energy: -72.173130 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -99.039206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.039206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.039206 (E_RNA) where: Base-Base interactions energy: -32.365 where: short stacking energy: -23.741 Base-Backbone interact. energy: -0.126 local terms energy: -66.547976 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -87.196587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196587 (E_RNA) where: Base-Base interactions energy: -24.910 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.189 local terms energy: -62.097402 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: 1.560 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -89.405559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.405559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.405559 (E_RNA) where: Base-Base interactions energy: -26.874 where: short stacking energy: -26.874 Base-Backbone interact. energy: 0.675 local terms energy: -63.206288 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -84.474803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.474803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.474803 (E_RNA) where: Base-Base interactions energy: -33.476 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.096 local terms energy: -50.902815 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -249.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.606460 (E_RNA) where: Base-Base interactions energy: -162.762 where: short stacking energy: -63.717 Base-Backbone interact. energy: 0.423 local terms energy: -87.266633 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -250.312377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.312377 (E_RNA) where: Base-Base interactions energy: -168.918 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.184 local terms energy: -81.209952 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -211.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.281545 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -45.907 Base-Backbone interact. energy: -1.375 local terms energy: -74.550959 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -218.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229647 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -54.581 Base-Backbone interact. energy: -0.151 local terms energy: -75.614037 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -212.273525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.273525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.273525 (E_RNA) where: Base-Base interactions energy: -139.650 where: short stacking energy: -54.190 Base-Backbone interact. energy: 0.008 local terms energy: -72.632033 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -172.679491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.679491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.679491 (E_RNA) where: Base-Base interactions energy: -108.623 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.153 local terms energy: -63.903757 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -97.094474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.094474 (E_RNA) where: Base-Base interactions energy: -33.737 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.273 local terms energy: -63.084132 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -93.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.457339 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -25.089 Base-Backbone interact. energy: 2.950 local terms energy: -54.004467 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -95.316720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.316720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.316720 (E_RNA) where: Base-Base interactions energy: -31.126 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.020 local terms energy: -64.170464 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -12.347 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -83.430898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.430898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.430898 (E_RNA) where: Base-Base interactions energy: -23.332 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.163 local terms energy: -59.934992 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -252.717330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.717330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.717330 (E_RNA) where: Base-Base interactions energy: -165.940 where: short stacking energy: -66.727 Base-Backbone interact. energy: 0.161 local terms energy: -86.937962 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -235.933044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.933044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.933044 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.458 local terms energy: -77.632098 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -20.951 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -216.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.825476 (E_RNA) where: Base-Base interactions energy: -148.103 where: short stacking energy: -59.307 Base-Backbone interact. energy: 0.458 local terms energy: -69.181056 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -221.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.991527 (E_RNA) where: Base-Base interactions energy: -150.946 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.130 local terms energy: -70.915454 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -200.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.586479 (E_RNA) where: Base-Base interactions energy: -129.211 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.833 local terms energy: -70.543215 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -106.133185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.133185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.133185 (E_RNA) where: Base-Base interactions energy: -49.037 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.174 local terms energy: -56.922401 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -8.820 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -165.637870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.637870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.637870 (E_RNA) where: Base-Base interactions energy: -92.816 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.074 local terms energy: -72.747270 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -11.752 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -88.998336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.998336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.998336 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.069 local terms energy: -57.491037 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -97.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.291135 (E_RNA) where: Base-Base interactions energy: -35.533 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.109 local terms energy: -61.648383 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -84.389089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.389089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.389089 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.076 local terms energy: -51.431110 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -252.826263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.826263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.826263 (E_RNA) where: Base-Base interactions energy: -157.127 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.264 local terms energy: -95.435311 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -250.538617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538617 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.758 local terms energy: -83.251438 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.664 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -232.279552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.279552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.279552 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -56.119 Base-Backbone interact. energy: -0.590 local terms energy: -75.883698 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -9.035 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: 438 Temperature: 1.050000 Total energy: -184.485415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.485415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.485415 (E_RNA) where: Base-Base interactions energy: -115.841 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.111 local terms energy: -68.533180 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -9.584 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -211.083213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.083213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.083213 (E_RNA) where: Base-Base interactions energy: -133.562 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.391 local terms energy: -77.130548 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -9.720 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -104.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.141933 (E_RNA) where: Base-Base interactions energy: -41.867 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.231 local terms energy: -62.044205 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -166.356314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.356314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.356314 (E_RNA) where: Base-Base interactions energy: -91.741 where: short stacking energy: -51.674 Base-Backbone interact. energy: 0.287 local terms energy: -74.902290 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -99.375753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.375753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.375753 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.128 local terms energy: -38.630406 where: bonds (distance) C4'-P energy: -2.469 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -93.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.565796 (E_RNA) where: Base-Base interactions energy: -36.881 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.211 local terms energy: -56.473579 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -77.965106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.965106 (E_RNA) where: Base-Base interactions energy: -29.018 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.136 local terms energy: -48.811448 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -253.692878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.692878 (E_RNA) where: Base-Base interactions energy: -160.720 where: short stacking energy: -65.526 Base-Backbone interact. energy: -0.290 local terms energy: -92.682471 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -21.774 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -243.433781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433781 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.020 local terms energy: -84.795901 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -247.747117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747117 (E_RNA) where: Base-Base interactions energy: -161.059 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.240 local terms energy: -86.447851 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -211.173915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.173915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.173915 (E_RNA) where: Base-Base interactions energy: -134.901 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.646 local terms energy: -75.627022 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -191.838899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.838899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.838899 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -56.826 Base-Backbone interact. energy: -0.233 local terms energy: -75.357072 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -160.459599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.459599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.459599 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.061 local terms energy: -73.995193 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -88.598040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.598040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.598040 (E_RNA) where: Base-Base interactions energy: -33.922 where: short stacking energy: -25.528 Base-Backbone interact. energy: -1.108 local terms energy: -53.568206 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -92.981678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.981678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.981678 (E_RNA) where: Base-Base interactions energy: -29.239 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.058 local terms energy: -63.684632 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -78.735149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.735149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.735149 (E_RNA) where: Base-Base interactions energy: -22.497 where: short stacking energy: -21.624 Base-Backbone interact. energy: -0.087 local terms energy: -56.151280 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -91.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316779 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.295 local terms energy: -50.176591 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -244.463504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.463504 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -61.323 Base-Backbone interact. energy: -1.202 local terms energy: -85.417384 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -17.876 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -242.564103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.564103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.564103 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.101 local terms energy: -81.609230 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.416 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -224.776905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.776905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776905 (E_RNA) where: Base-Base interactions energy: -145.265 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.055 local terms energy: -79.457414 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -13.923 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -232.699531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.699531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699531 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.121 local terms energy: -80.043690 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -159.249818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.249818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.249818 (E_RNA) where: Base-Base interactions energy: -92.733 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.076 local terms energy: -66.440040 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -165.099770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.099770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.099770 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.261 local terms energy: -67.725102 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -9.412 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -106.051594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051594 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -26.552 Base-Backbone interact. energy: 0.646 local terms energy: -68.988343 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -6.428 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: 440 Temperature: 1.250000 Total energy: -104.810561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.810561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.810561 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.006 local terms energy: -66.548648 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -7.217 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -10.535 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -83.385976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.385976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.385976 (E_RNA) where: Base-Base interactions energy: -23.258 where: short stacking energy: -23.258 Base-Backbone interact. energy: -0.102 local terms energy: -60.025581 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -6.493 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -90.563114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.563114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.563114 (E_RNA) where: Base-Base interactions energy: -35.896 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.194 local terms energy: -54.473764 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -5.981 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -245.707969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707969 (E_RNA) where: Base-Base interactions energy: -165.286 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.408 local terms energy: -80.014572 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -246.883379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.883379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.883379 (E_RNA) where: Base-Base interactions energy: -165.674 where: short stacking energy: -65.295 Base-Backbone interact. energy: -1.261 local terms energy: -79.948343 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -16.697 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -224.047023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.047023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.047023 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.056 local terms energy: -78.034331 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -240.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211507 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.120 local terms energy: -85.795429 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.244 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -159.297485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.297485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.297485 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.132 local terms energy: -66.905877 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -161.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.740393 (E_RNA) where: Base-Base interactions energy: -89.261 where: short stacking energy: -52.199 Base-Backbone interact. energy: -0.705 local terms energy: -71.774550 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -99.589916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.589916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.589916 (E_RNA) where: Base-Base interactions energy: -30.736 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.040 local terms energy: -68.814039 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -91.829006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.829006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829006 (E_RNA) where: Base-Base interactions energy: -40.376 where: short stacking energy: -16.454 Base-Backbone interact. energy: 0.121 local terms energy: -51.573838 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -95.214630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.214630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.214630 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.454 local terms energy: -46.853393 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -1.914 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -129.092392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.092392 (E_RNA) where: Base-Base interactions energy: -66.245 where: short stacking energy: -34.291 Base-Backbone interact. energy: -0.091 local terms energy: -62.756171 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -241.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.522589 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.801 local terms energy: -73.807991 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -253.985029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.985029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.985029 (E_RNA) where: Base-Base interactions energy: -168.149 where: short stacking energy: -69.183 Base-Backbone interact. energy: -0.443 local terms energy: -85.392907 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -246.521803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521803 (E_RNA) where: Base-Base interactions energy: -170.545 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.105 local terms energy: -75.871524 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -17.816 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -215.344341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.344341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.344341 (E_RNA) where: Base-Base interactions energy: -141.408 where: short stacking energy: -53.277 Base-Backbone interact. energy: 0.241 local terms energy: -74.177820 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -145.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.499072 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -42.784 Base-Backbone interact. energy: -0.040 local terms energy: -75.614234 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -7.807 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -156.613808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.613808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.613808 (E_RNA) where: Base-Base interactions energy: -96.274 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.184 local terms energy: -60.155269 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -10.899 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -110.257725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.257725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.257725 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.178 local terms energy: -68.807452 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -89.580667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.580667 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -27.139 Base-Backbone interact. energy: 0.925 local terms energy: -63.366640 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 0.103 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -148.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.136978 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.004 local terms energy: -70.423805 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.103 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -81.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.185091 (E_RNA) where: Base-Base interactions energy: -26.543 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.144 local terms energy: -54.498115 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -231.811979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.811979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.811979 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.196 local terms energy: -75.201156 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -238.116269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.116269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.116269 (E_RNA) where: Base-Base interactions energy: -162.076 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.176 local terms energy: -75.864940 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -14.890 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -233.373953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.373953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.373953 (E_RNA) where: Base-Base interactions energy: -150.049 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.313 local terms energy: -83.012248 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -22.405 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -214.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.413733 (E_RNA) where: Base-Base interactions energy: -138.480 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.651 local terms energy: -75.283087 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -120.427991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.427991 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -24.081 Base-Backbone interact. energy: -1.646 local terms energy: -56.869415 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.099 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -153.536375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.536375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.536375 (E_RNA) where: Base-Base interactions energy: -89.286 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.111 local terms energy: -64.140089 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.312 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -101.839683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839683 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.157 local terms energy: -62.437121 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -98.210500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210500 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.178 local terms energy: -53.695305 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -6.497 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -82.308024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.308024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.308024 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -25.772 Base-Backbone interact. energy: -0.088 local terms energy: -55.335243 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -1.073 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -102.421316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.421316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421316 (E_RNA) where: Base-Base interactions energy: -59.864 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.310 local terms energy: -42.247156 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -9.357 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -3.513 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -238.477279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.477279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.477279 (E_RNA) where: Base-Base interactions energy: -157.601 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.320 local terms energy: -80.556213 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -3.208 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -228.553888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.553888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.553888 (E_RNA) where: Base-Base interactions energy: -150.424 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.157 local terms energy: -77.973510 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -12.565 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -227.274648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.274648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.274648 (E_RNA) where: Base-Base interactions energy: -145.650 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.074 local terms energy: -81.550197 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -11.827 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -228.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.745886 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.170 local terms energy: -83.623655 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -14.873 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -165.270630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.270630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.270630 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.207 local terms energy: -71.854437 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -117.522494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.522494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.522494 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -21.301 Base-Backbone interact. energy: -0.422 local terms energy: -71.562621 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.518 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -99.024557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.024557 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.164 local terms energy: -57.735309 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -86.025191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.025191 (E_RNA) where: Base-Base interactions energy: -25.415 where: short stacking energy: -25.415 Base-Backbone interact. energy: 0.178 local terms energy: -60.787571 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -12.167 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -96.144529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.144529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.144529 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -21.086 Base-Backbone interact. energy: -0.809 local terms energy: -60.540044 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -85.064946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.064946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.064946 (E_RNA) where: Base-Base interactions energy: -31.466 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.465 local terms energy: -53.133605 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: 2.203 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -243.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.521988 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.150 local terms energy: -85.687203 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -20.305 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -223.686759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.686759 (E_RNA) where: Base-Base interactions energy: -145.780 where: short stacking energy: -63.291 Base-Backbone interact. energy: 1.378 local terms energy: -79.284464 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -12.497 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -228.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.591052 (E_RNA) where: Base-Base interactions energy: -143.937 where: short stacking energy: -53.293 Base-Backbone interact. energy: -1.362 local terms energy: -83.292019 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -226.104494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.104494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.104494 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.230 local terms energy: -74.152685 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -15.878 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -162.648590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.648590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.648590 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.030 local terms energy: -65.650304 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.248 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -96.111299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.111299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.111299 (E_RNA) where: Base-Base interactions energy: -34.493 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.103 local terms energy: -61.515247 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -105.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.896326 (E_RNA) where: Base-Base interactions energy: -42.943 where: short stacking energy: -42.943 Base-Backbone interact. energy: -0.142 local terms energy: -62.811650 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -9.390 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -87.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.585877 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -17.044 Base-Backbone interact. energy: -0.633 local terms energy: -51.869966 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -87.476523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.476523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.476523 (E_RNA) where: Base-Base interactions energy: -27.680 where: short stacking energy: -19.895 Base-Backbone interact. energy: -0.100 local terms energy: -59.697301 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -81.295406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.295406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.295406 (E_RNA) where: Base-Base interactions energy: -26.275 where: short stacking energy: -26.275 Base-Backbone interact. energy: -1.331 local terms energy: -53.689775 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -234.691092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691092 (E_RNA) where: Base-Base interactions energy: -150.659 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.259 local terms energy: -83.772511 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -20.478 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -235.534116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534116 (E_RNA) where: Base-Base interactions energy: -149.721 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.491 local terms energy: -85.322105 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -223.341877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.341877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.341877 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.112 local terms energy: -77.878716 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.169 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -227.178448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.178448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178448 (E_RNA) where: Base-Base interactions energy: -142.007 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.070 local terms energy: -85.101871 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.022 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -138.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.240016 (E_RNA) where: Base-Base interactions energy: -61.081 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.178 local terms energy: -76.980673 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -13.435 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -148.784623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.784623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784623 (E_RNA) where: Base-Base interactions energy: -83.747 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.126 local terms energy: -64.910762 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -100.096288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.096288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.096288 (E_RNA) where: Base-Base interactions energy: -31.432 where: short stacking energy: -30.445 Base-Backbone interact. energy: -0.102 local terms energy: -68.561673 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -96.066265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.066265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.066265 (E_RNA) where: Base-Base interactions energy: -46.709 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.182 local terms energy: -49.175534 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -5.918 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -95.776477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.776477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776477 (E_RNA) where: Base-Base interactions energy: -43.908 where: short stacking energy: -28.783 Base-Backbone interact. energy: -0.339 local terms energy: -51.529440 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -82.552994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.552994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.552994 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -15.661 Base-Backbone interact. energy: -1.369 local terms energy: -53.220638 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -7.782 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -231.264446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264446 (E_RNA) where: Base-Base interactions energy: -147.207 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.246 local terms energy: -83.811427 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -17.263 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -236.818312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.818312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.818312 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -72.705 Base-Backbone interact. energy: 0.253 local terms energy: -81.764593 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -234.802610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.802610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.802610 (E_RNA) where: Base-Base interactions energy: -152.178 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.239 local terms energy: -82.386254 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -226.990240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.990240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.990240 (E_RNA) where: Base-Base interactions energy: -143.424 where: short stacking energy: -55.395 Base-Backbone interact. energy: -1.982 local terms energy: -81.584332 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -114.122132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122132 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.119 local terms energy: -61.958251 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -152.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.372032 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -37.280 Base-Backbone interact. energy: -0.024 local terms energy: -71.441351 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -99.617539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.617539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.617539 (E_RNA) where: Base-Base interactions energy: -37.737 where: short stacking energy: -24.344 Base-Backbone interact. energy: 0.844 local terms energy: -62.724705 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -13.400 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -95.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.707043 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.114 local terms energy: -58.743873 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -86.114518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.114518 (E_RNA) where: Base-Base interactions energy: -32.511 where: short stacking energy: -22.879 Base-Backbone interact. energy: -0.178 local terms energy: -53.425725 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -8.914 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -85.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.451111 (E_RNA) where: Base-Base interactions energy: -29.918 where: short stacking energy: -18.950 Base-Backbone interact. energy: -0.540 local terms energy: -54.993853 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -237.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.668035 (E_RNA) where: Base-Base interactions energy: -159.105 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.106 local terms energy: -78.456616 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -225.897229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.897229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.897229 (E_RNA) where: Base-Base interactions energy: -134.641 where: short stacking energy: -56.980 Base-Backbone interact. energy: -0.103 local terms energy: -91.152914 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.986 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -220.056347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056347 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.059 local terms energy: -76.371143 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -223.374841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.374841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.374841 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -58.757 Base-Backbone interact. energy: 0.045 local terms energy: -78.965067 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -160.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.014906 (E_RNA) where: Base-Base interactions energy: -94.142 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.160 local terms energy: -65.712911 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -126.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.444936 (E_RNA) where: Base-Base interactions energy: -59.774 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.442 local terms energy: -66.229580 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -103.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.054897 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.135 local terms energy: -56.011889 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: 0.024 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -103.014154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.014154 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -25.708 Base-Backbone interact. energy: 0.508 local terms energy: -67.001291 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -4.104 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -102.454958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.454958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.454958 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -41.409 Base-Backbone interact. energy: -0.087 local terms energy: -55.854704 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -4.971 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -81.587512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.587512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.587512 (E_RNA) where: Base-Base interactions energy: -25.428 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.289 local terms energy: -55.870361 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -12.406 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -239.520855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.520855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520855 (E_RNA) where: Base-Base interactions energy: -156.556 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.075 local terms energy: -82.890333 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -16.142 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: 449 Temperature: 0.950000 Total energy: -231.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834126 (E_RNA) where: Base-Base interactions energy: -169.262 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.160 local terms energy: -62.412697 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -9.363 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -236.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.255928 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.792 local terms energy: -83.111581 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -233.941716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.941716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.941716 (E_RNA) where: Base-Base interactions energy: -147.926 where: short stacking energy: -62.145 Base-Backbone interact. energy: 0.473 local terms energy: -86.488967 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -166.028621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.028621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.028621 (E_RNA) where: Base-Base interactions energy: -97.293 where: short stacking energy: -48.632 Base-Backbone interact. energy: -0.103 local terms energy: -68.632409 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -111.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.330347 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.322 local terms energy: -52.505108 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -101.058640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.058640 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -26.904 Base-Backbone interact. energy: -2.510 local terms energy: -55.554553 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -15.013 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -90.821326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.821326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.821326 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -17.658 Base-Backbone interact. energy: -1.107 local terms energy: -60.921610 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -93.379229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.379229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.379229 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.022 local terms energy: -54.158092 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -85.923689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.923689 (E_RNA) where: Base-Base interactions energy: -27.321 where: short stacking energy: -17.220 Base-Backbone interact. energy: -0.085 local terms energy: -58.517788 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -238.765845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.765845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.765845 (E_RNA) where: Base-Base interactions energy: -153.628 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.029 local terms energy: -85.108983 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -231.524424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.524424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.524424 (E_RNA) where: Base-Base interactions energy: -146.218 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.281 local terms energy: -85.026105 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -232.656102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.656102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.656102 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.017 local terms energy: -77.793249 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -240.428829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.428829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.428829 (E_RNA) where: Base-Base interactions energy: -157.724 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.410 local terms energy: -82.294977 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -163.621593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.621593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.621593 (E_RNA) where: Base-Base interactions energy: -98.778 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.274 local terms energy: -64.569187 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -98.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.747823 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -27.472 Base-Backbone interact. energy: 0.859 local terms energy: -58.154020 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -98.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756509 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.976 local terms energy: -65.930990 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -93.935228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.935228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.935228 (E_RNA) where: Base-Base interactions energy: -33.745 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.010 local terms energy: -60.180811 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -9.608 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -81.999638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.999638 (E_RNA) where: Base-Base interactions energy: -33.549 where: short stacking energy: -33.549 Base-Backbone interact. energy: -0.696 local terms energy: -47.755077 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -79.997780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.997780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.997780 (E_RNA) where: Base-Base interactions energy: -37.605 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.037 local terms energy: -42.355956 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: 9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -244.850223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.850223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.850223 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.511 local terms energy: -81.437259 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -11.940 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -235.847564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.847564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847564 (E_RNA) where: Base-Base interactions energy: -148.328 where: short stacking energy: -64.504 Base-Backbone interact. energy: -1.822 local terms energy: -85.698078 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -15.047 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -224.173613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.173613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.173613 (E_RNA) where: Base-Base interactions energy: -147.663 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.976 local terms energy: -75.534693 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -18.520 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -244.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467254 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.425 local terms energy: -82.256309 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -170.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.702657 (E_RNA) where: Base-Base interactions energy: -102.897 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.055 local terms energy: -67.750685 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -98.107852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107852 (E_RNA) where: Base-Base interactions energy: -35.637 where: short stacking energy: -23.664 Base-Backbone interact. energy: -0.284 local terms energy: -62.186611 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -102.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.562552 (E_RNA) where: Base-Base interactions energy: -39.795 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.089 local terms energy: -62.678663 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -99.143055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.143055 (E_RNA) where: Base-Base interactions energy: -43.421 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.262 local terms energy: -55.460381 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -82.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.765260 (E_RNA) where: Base-Base interactions energy: -22.897 where: short stacking energy: -22.212 Base-Backbone interact. energy: 0.354 local terms energy: -60.221938 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -75.680534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.680534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.680534 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -25.521 Base-Backbone interact. energy: -0.130 local terms energy: -43.883216 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -1.621 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -240.089241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089241 (E_RNA) where: Base-Base interactions energy: -156.238 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.289 local terms energy: -83.562162 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -240.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.650020 (E_RNA) where: Base-Base interactions energy: -150.394 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.071 local terms energy: -90.185085 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -21.866 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -240.653786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.653786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.653786 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -61.048 Base-Backbone interact. energy: -1.283 local terms energy: -74.632028 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -221.184691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184691 (E_RNA) where: Base-Base interactions energy: -141.161 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.307 local terms energy: -79.716419 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.547 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -176.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040315 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -39.613 Base-Backbone interact. energy: -0.337 local terms energy: -71.755727 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -13.199 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -108.171796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.171796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.171796 (E_RNA) where: Base-Base interactions energy: -50.446 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.459 local terms energy: -57.266783 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -5.031 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -105.762074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762074 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -23.330 Base-Backbone interact. energy: -0.162 local terms energy: -62.660852 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -103.566206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.566206 (E_RNA) where: Base-Base interactions energy: -44.081 where: short stacking energy: -22.889 Base-Backbone interact. energy: -0.097 local terms energy: -59.387946 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -85.570597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.570597 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -14.945 Base-Backbone interact. energy: -0.332 local terms energy: -50.557960 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -85.575934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575934 (E_RNA) where: Base-Base interactions energy: -24.794 where: short stacking energy: -20.642 Base-Backbone interact. energy: -0.497 local terms energy: -60.284214 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -244.151912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.151912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.151912 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.076 local terms energy: -92.547718 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -14.263 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -251.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.670993 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -68.690 Base-Backbone interact. energy: -0.127 local terms energy: -84.045174 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -18.139 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -238.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.955497 (E_RNA) where: Base-Base interactions energy: -151.259 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.814 local terms energy: -86.882638 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -225.044032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044032 (E_RNA) where: Base-Base interactions energy: -144.933 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.910 local terms energy: -79.201429 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -176.056853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.056853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.056853 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.326 local terms energy: -69.427647 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.597 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -112.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.587091 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -33.008 Base-Backbone interact. energy: 0.327 local terms energy: -64.426325 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -96.131048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.131048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.131048 (E_RNA) where: Base-Base interactions energy: -28.530 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.155 local terms energy: -67.446259 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -104.679088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679088 (E_RNA) where: Base-Base interactions energy: -38.111 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.778 local terms energy: -65.790179 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -7.071 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -81.547192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.547192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.547192 (E_RNA) where: Base-Base interactions energy: -25.118 where: short stacking energy: -16.279 Base-Backbone interact. energy: -0.393 local terms energy: -56.037117 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -89.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.328117 (E_RNA) where: Base-Base interactions energy: -36.603 where: short stacking energy: -32.104 Base-Backbone interact. energy: 0.402 local terms energy: -53.126591 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -251.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.514417 (E_RNA) where: Base-Base interactions energy: -170.083 where: short stacking energy: -69.302 Base-Backbone interact. energy: 2.631 local terms energy: -84.062082 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -22.225 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -250.073512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.073512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.073512 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -65.748 Base-Backbone interact. energy: -1.067 local terms energy: -84.364028 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -18.244 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -232.251218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.251218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.251218 (E_RNA) where: Base-Base interactions energy: -148.904 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.223 local terms energy: -83.124108 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -232.492602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492602 (E_RNA) where: Base-Base interactions energy: -153.699 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.094 local terms energy: -78.699606 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -22.056 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -177.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.017117 (E_RNA) where: Base-Base interactions energy: -106.793 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.213 local terms energy: -70.010448 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -119.306088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.306088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.306088 (E_RNA) where: Base-Base interactions energy: -46.231 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.909 local terms energy: -72.166939 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -89.750542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.750542 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -23.000 Base-Backbone interact. energy: 0.327 local terms energy: -58.547637 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -103.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.016850 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -24.990 Base-Backbone interact. energy: -1.031 local terms energy: -58.022348 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -78.718396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.718396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.718396 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -16.711 Base-Backbone interact. energy: 4.000 local terms energy: -52.602891 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -4.843 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -93.654481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.654481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654481 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.329 local terms energy: -49.066797 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -4.033 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: 455 Temperature: 0.900000 Total energy: -250.633202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.633202 (E_RNA) where: Base-Base interactions energy: -174.259 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.192 local terms energy: -76.182589 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -15.954 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -238.019265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.019265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019265 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -65.398 Base-Backbone interact. energy: -0.131 local terms energy: -72.347879 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -15.156 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: 455 Temperature: 1.000000 Total energy: -240.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399336 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.048 local terms energy: -70.899407 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -5.912 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -168.527885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.527885 (E_RNA) where: Base-Base interactions energy: -101.999 where: short stacking energy: -46.714 Base-Backbone interact. energy: -0.719 local terms energy: -65.810023 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -9.909 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -214.950210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.950210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.950210 (E_RNA) where: Base-Base interactions energy: -143.601 where: short stacking energy: -59.663 Base-Backbone interact. energy: 0.475 local terms energy: -71.823659 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -18.719 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -106.826522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.826522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.826522 (E_RNA) where: Base-Base interactions energy: -37.659 where: short stacking energy: -37.659 Base-Backbone interact. energy: 0.199 local terms energy: -69.366347 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.123 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -89.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.628104 (E_RNA) where: Base-Base interactions energy: -34.265 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.357 local terms energy: -55.005853 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: 1.413 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -111.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.649145 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.163 local terms energy: -65.644475 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.894 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -81.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.573417 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -22.346 Base-Backbone interact. energy: -0.589 local terms energy: -43.666787 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -92.905856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.905856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.905856 (E_RNA) where: Base-Base interactions energy: -38.531 where: short stacking energy: -27.913 Base-Backbone interact. energy: 0.181 local terms energy: -54.556339 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -250.446382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446382 (E_RNA) where: Base-Base interactions energy: -167.793 where: short stacking energy: -61.176 Base-Backbone interact. energy: 0.033 local terms energy: -82.686067 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -17.608 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -253.127418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.127418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.127418 (E_RNA) where: Base-Base interactions energy: -169.749 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.301 local terms energy: -83.077993 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -246.206957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.206957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.206957 (E_RNA) where: Base-Base interactions energy: -165.787 where: short stacking energy: -66.720 Base-Backbone interact. energy: 0.600 local terms energy: -81.020249 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -18.511 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -165.782421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.782421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.782421 (E_RNA) where: Base-Base interactions energy: -98.230 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.368 local terms energy: -67.184223 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -10.194 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: 456 Temperature: 1.100000 Total energy: -213.976657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976657 (E_RNA) where: Base-Base interactions energy: -130.845 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.770 local terms energy: -82.361312 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -114.521537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.521537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.521537 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -32.969 Base-Backbone interact. energy: -0.131 local terms energy: -66.451547 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -91.661705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.661705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.661705 (E_RNA) where: Base-Base interactions energy: -35.073 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.173 local terms energy: -56.415722 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -101.939706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.939706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.939706 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -22.352 Base-Backbone interact. energy: -0.899 local terms energy: -60.984473 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -132.109578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.109578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.109578 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -28.058 Base-Backbone interact. energy: -1.562 local terms energy: -71.216718 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -71.865071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.865071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.865071 (E_RNA) where: Base-Base interactions energy: -17.605 where: short stacking energy: -16.020 Base-Backbone interact. energy: 1.710 local terms energy: -55.970090 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -2.430 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -239.218235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.218235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.218235 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.117 local terms energy: -75.714795 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -243.555491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.555491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.555491 (E_RNA) where: Base-Base interactions energy: -157.525 where: short stacking energy: -61.067 Base-Backbone interact. energy: -0.274 local terms energy: -85.756588 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -229.349801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.349801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.349801 (E_RNA) where: Base-Base interactions energy: -143.486 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.827 local terms energy: -85.036108 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -218.167552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.167552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.167552 (E_RNA) where: Base-Base interactions energy: -137.579 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.287 local terms energy: -80.302078 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -195.158420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158420 (E_RNA) where: Base-Base interactions energy: -129.289 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.751 local terms energy: -65.118172 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -10.665 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -113.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.377147 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.118 local terms energy: -76.181560 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -102.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484127 (E_RNA) where: Base-Base interactions energy: -38.052 where: short stacking energy: -25.891 Base-Backbone interact. energy: -1.666 local terms energy: -62.765838 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -132.361043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.361043 (E_RNA) where: Base-Base interactions energy: -64.426 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.677 local terms energy: -67.257754 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -7.216 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -86.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.660060 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -31.934 Base-Backbone interact. energy: 0.343 local terms energy: -55.069015 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -10.931 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -73.761449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.761449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.761449 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.023 local terms energy: -44.737293 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -2.037 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -248.991483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.991483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.991483 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.135 local terms energy: -78.328506 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -245.705082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.705082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.705082 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.284 local terms energy: -80.875611 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -228.167679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.167679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.167679 (E_RNA) where: Base-Base interactions energy: -141.840 where: short stacking energy: -55.880 Base-Backbone interact. energy: -1.762 local terms energy: -84.565590 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -224.929646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.929646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.929646 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -57.462 Base-Backbone interact. energy: 0.393 local terms energy: -77.387819 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.679 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -166.820817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.820817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.820817 (E_RNA) where: Base-Base interactions energy: -95.809 where: short stacking energy: -42.971 Base-Backbone interact. energy: 0.264 local terms energy: -71.276364 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -98.286239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.286239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286239 (E_RNA) where: Base-Base interactions energy: -40.926 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.196 local terms energy: -57.163980 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -0.744 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: 458 Temperature: 1.200000 Total energy: -172.898190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.898190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.898190 (E_RNA) where: Base-Base interactions energy: -102.163 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.795 local terms energy: -69.939762 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -0.352 tors. eta vs tors. theta energy: -12.231 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -107.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456855 (E_RNA) where: Base-Base interactions energy: -46.614 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.942 local terms energy: -59.900504 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -84.782274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.782274 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.103 local terms energy: -56.735526 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -83.943188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.943188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.943188 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -24.136 Base-Backbone interact. energy: -0.827 local terms energy: -45.445209 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -1.215 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -252.875974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.875974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.875974 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.127 local terms energy: -80.646362 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -226.677113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.677113 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.153 local terms energy: -76.410622 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -10.645 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -218.883195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.883195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.883195 (E_RNA) where: Base-Base interactions energy: -141.765 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.223 local terms energy: -76.895198 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -16.689 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -225.501343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.501343 (E_RNA) where: Base-Base interactions energy: -155.589 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.055 local terms energy: -69.857766 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -11.223 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -168.070326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.070326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.070326 (E_RNA) where: Base-Base interactions energy: -102.886 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.999 local terms energy: -64.184968 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -168.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.673814 (E_RNA) where: Base-Base interactions energy: -98.692 where: short stacking energy: -49.484 Base-Backbone interact. energy: 0.015 local terms energy: -69.996756 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -103.270575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270575 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -39.453 Base-Backbone interact. energy: -0.012 local terms energy: -63.552399 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -103.452710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.452710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.452710 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -38.867 Base-Backbone interact. energy: -0.051 local terms energy: -64.535355 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -100.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578340 (E_RNA) where: Base-Base interactions energy: -54.914 where: short stacking energy: -35.954 Base-Backbone interact. energy: 0.622 local terms energy: -46.286902 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -3.386 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -86.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.031071 (E_RNA) where: Base-Base interactions energy: -27.877 where: short stacking energy: -25.539 Base-Backbone interact. energy: 3.154 local terms energy: -61.307964 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -259.778328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.778328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.778328 (E_RNA) where: Base-Base interactions energy: -180.519 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.183 local terms energy: -79.077030 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -17.500 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: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -226.504261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.504261 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.124 local terms energy: -80.471542 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -227.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.022400 (E_RNA) where: Base-Base interactions energy: -147.376 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.379 local terms energy: -79.267637 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -225.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.553262 (E_RNA) where: Base-Base interactions energy: -149.406 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.059 local terms energy: -76.087897 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.402 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -170.164381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.164381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.164381 (E_RNA) where: Base-Base interactions energy: -97.379 where: short stacking energy: -50.709 Base-Backbone interact. energy: 0.367 local terms energy: -73.151898 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -175.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.609427 (E_RNA) where: Base-Base interactions energy: -108.725 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.020 local terms energy: -66.864990 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -96.896816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.896816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.896816 (E_RNA) where: Base-Base interactions energy: -38.341 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.053 local terms energy: -58.503044 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -93.896887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.896887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.896887 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -28.976 Base-Backbone interact. energy: -0.136 local terms energy: -60.615973 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -96.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.108033 (E_RNA) where: Base-Base interactions energy: -41.003 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.316 local terms energy: -54.789152 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -85.979998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.979998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.979998 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.320 local terms energy: -56.245055 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -255.906514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.906514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.906514 (E_RNA) where: Base-Base interactions energy: -176.251 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.108 local terms energy: -79.548001 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -18.568 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -237.544076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.544076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.544076 (E_RNA) where: Base-Base interactions energy: -159.812 where: short stacking energy: -65.371 Base-Backbone interact. energy: -0.371 local terms energy: -77.360851 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -226.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.473997 (E_RNA) where: Base-Base interactions energy: -160.056 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.534 local terms energy: -65.883587 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -11.916 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -171.506390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.506390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.506390 (E_RNA) where: Base-Base interactions energy: -102.407 where: short stacking energy: -36.949 Base-Backbone interact. energy: 0.589 local terms energy: -69.688403 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -207.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.048796 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.339 local terms energy: -68.293764 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -163.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460784 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -39.719 Base-Backbone interact. energy: 1.487 local terms energy: -74.257438 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -14.624 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -95.621337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.621337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621337 (E_RNA) where: Base-Base interactions energy: -35.935 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.068 local terms energy: -59.618215 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -88.566595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.566595 (E_RNA) where: Base-Base interactions energy: -28.615 where: short stacking energy: -25.314 Base-Backbone interact. energy: -0.225 local terms energy: -59.726605 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.636 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -92.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.009488 (E_RNA) where: Base-Base interactions energy: -36.854 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.020 local terms energy: -55.135563 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -83.424449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.424449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.424449 (E_RNA) where: Base-Base interactions energy: -20.900 where: short stacking energy: -19.696 Base-Backbone interact. energy: -0.160 local terms energy: -62.364299 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -264.692936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.692936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692936 (E_RNA) where: Base-Base interactions energy: -180.359 where: short stacking energy: -71.671 Base-Backbone interact. energy: -0.311 local terms energy: -84.023102 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -227.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.590739 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.089 local terms energy: -72.917970 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -10.878 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -234.243857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.243857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.243857 (E_RNA) where: Base-Base interactions energy: -166.524 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.202 local terms energy: -67.518296 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -170.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.504451 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.319 local terms energy: -73.902350 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -214.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.050020 (E_RNA) where: Base-Base interactions energy: -144.649 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.267 local terms energy: -69.133902 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -10.778 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -180.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032942 (E_RNA) where: Base-Base interactions energy: -109.695 where: short stacking energy: -46.605 Base-Backbone interact. energy: -0.110 local terms energy: -70.227662 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -4.499 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -105.363304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363304 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -19.784 Base-Backbone interact. energy: -0.179 local terms energy: -51.213833 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -96.479972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.479972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.479972 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.398 local terms energy: -57.055037 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -82.571975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.571975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.571975 (E_RNA) where: Base-Base interactions energy: -29.743 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.251 local terms energy: -52.577993 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -2.413 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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -90.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553005 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.021 local terms energy: -55.052251 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -9.236 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -256.163438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.163438 (E_RNA) where: Base-Base interactions energy: -170.759 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.152 local terms energy: -85.252558 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.292 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -231.675358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.675358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.675358 (E_RNA) where: Base-Base interactions energy: -151.898 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.634 local terms energy: -79.142670 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -218.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.452022 (E_RNA) where: Base-Base interactions energy: -141.035 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.001 local terms energy: -77.415774 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.775 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -217.897171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.897171 (E_RNA) where: Base-Base interactions energy: -139.904 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.978 local terms energy: -77.015282 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -13.991 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -178.338458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.338458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.338458 (E_RNA) where: Base-Base interactions energy: -107.965 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.063 local terms energy: -70.309877 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -165.049830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.049830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.049830 (E_RNA) where: Base-Base interactions energy: -92.964 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.379 local terms energy: -71.707279 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -11.972 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -160.480826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.480826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.480826 (E_RNA) where: Base-Base interactions energy: -83.869 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.135 local terms energy: -76.476573 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -108.042595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.042595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042595 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.287 local terms energy: -49.649356 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: 2.629 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -107.772426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.772426 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.450 local terms energy: -62.521950 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -75.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.590258 (E_RNA) where: Base-Base interactions energy: -22.344 where: short stacking energy: -22.344 Base-Backbone interact. energy: -1.174 local terms energy: -52.072298 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -246.521032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521032 (E_RNA) where: Base-Base interactions energy: -164.536 where: short stacking energy: -70.537 Base-Backbone interact. energy: -1.191 local terms energy: -80.793987 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -235.915919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.915919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.915919 (E_RNA) where: Base-Base interactions energy: -160.622 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.061 local terms energy: -75.232976 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -7.149 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -231.898301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.898301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.898301 (E_RNA) where: Base-Base interactions energy: -157.717 where: short stacking energy: -62.311 Base-Backbone interact. energy: -0.232 local terms energy: -73.950152 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -16.084 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -216.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132274 (E_RNA) where: Base-Base interactions energy: -138.373 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.398 local terms energy: -77.361485 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -180.373213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.373213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.373213 (E_RNA) where: Base-Base interactions energy: -103.816 where: short stacking energy: -51.963 Base-Backbone interact. energy: 0.701 local terms energy: -77.258406 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.778 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -177.590049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.590049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.590049 (E_RNA) where: Base-Base interactions energy: -114.647 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.028 local terms energy: -62.915560 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -17.590 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -153.649960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.649960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.649960 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -44.694 Base-Backbone interact. energy: -0.697 local terms energy: -61.124476 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -84.192258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.192258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.192258 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -27.156 Base-Backbone interact. energy: 1.708 local terms energy: -41.155001 where: bonds (distance) C4'-P energy: -5.810 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -94.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.876182 (E_RNA) where: Base-Base interactions energy: -44.720 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.577 local terms energy: -49.579382 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -83.692261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.692261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.692261 (E_RNA) where: Base-Base interactions energy: -30.902 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.040 local terms energy: -52.750528 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -245.724392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.724392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.724392 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.184 local terms energy: -86.673336 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -23.645 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -243.029618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.029618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.029618 (E_RNA) where: Base-Base interactions energy: -155.064 where: short stacking energy: -72.099 Base-Backbone interact. energy: -1.081 local terms energy: -86.884871 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -19.738 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -229.896354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.896354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896354 (E_RNA) where: Base-Base interactions energy: -159.094 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.217 local terms energy: -70.585197 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -14.960 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -181.693038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.693038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.693038 (E_RNA) where: Base-Base interactions energy: -107.405 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.193 local terms energy: -74.094686 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -13.052 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -210.701038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.701038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.701038 (E_RNA) where: Base-Base interactions energy: -135.520 where: short stacking energy: -51.890 Base-Backbone interact. energy: 0.202 local terms energy: -75.383324 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -164.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.277673 (E_RNA) where: Base-Base interactions energy: -91.215 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.109 local terms energy: -72.952991 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -148.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.388406 (E_RNA) where: Base-Base interactions energy: -78.157 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.045 local terms energy: -70.185875 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -15.639 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -141.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.865656 (E_RNA) where: Base-Base interactions energy: -75.378 where: short stacking energy: -37.717 Base-Backbone interact. energy: -0.838 local terms energy: -65.649489 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -92.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.130598 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -17.934 Base-Backbone interact. energy: -0.426 local terms energy: -58.573709 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -81.595424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.595424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.595424 (E_RNA) where: Base-Base interactions energy: -27.064 where: short stacking energy: -16.426 Base-Backbone interact. energy: -0.329 local terms energy: -54.202126 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -1.837 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -249.733205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.733205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.733205 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.189 local terms energy: -82.884415 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -241.673462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.673462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.673462 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.096 local terms energy: -81.211858 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.620 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -230.583802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.583802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583802 (E_RNA) where: Base-Base interactions energy: -149.124 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.450 local terms energy: -81.009862 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -185.005619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.005619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005619 (E_RNA) where: Base-Base interactions energy: -104.630 where: short stacking energy: -52.757 Base-Backbone interact. energy: -0.030 local terms energy: -80.345762 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -21.378 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -212.570470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570470 (E_RNA) where: Base-Base interactions energy: -141.685 where: short stacking energy: -52.364 Base-Backbone interact. energy: 0.452 local terms energy: -71.337878 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -166.923712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.923712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.923712 (E_RNA) where: Base-Base interactions energy: -96.387 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.111 local terms energy: -70.426100 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.400 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -157.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.780642 (E_RNA) where: Base-Base interactions energy: -86.416 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.801 local terms energy: -70.563786 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -133.507704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.507704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.507704 (E_RNA) where: Base-Base interactions energy: -77.721 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.842 local terms energy: -54.944728 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -94.241821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.241821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.241821 (E_RNA) where: Base-Base interactions energy: -42.195 where: short stacking energy: -25.690 Base-Backbone interact. energy: -0.200 local terms energy: -51.846269 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -8.176 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -93.621661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.621661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.621661 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -29.307 Base-Backbone interact. energy: -1.060 local terms energy: -60.548179 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.402 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -255.745279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.745279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.745279 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -71.387 Base-Backbone interact. energy: 0.015 local terms energy: -81.774627 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -19.702 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -240.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.483526 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -62.236 Base-Backbone interact. energy: 1.395 local terms energy: -77.921625 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.547 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -236.643721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.643721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.643721 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.143 local terms energy: -79.490727 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -229.288699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.288699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.288699 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -64.034 Base-Backbone interact. energy: -0.054 local terms energy: -71.516439 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -179.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.444164 (E_RNA) where: Base-Base interactions energy: -100.472 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.014 local terms energy: -78.957338 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -17.043 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -171.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.902456 (E_RNA) where: Base-Base interactions energy: -95.487 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.048 local terms energy: -76.366730 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.061 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -159.184957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.184957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.184957 (E_RNA) where: Base-Base interactions energy: -86.950 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.073 local terms energy: -72.162355 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -3.117 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -99.796755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796755 (E_RNA) where: Base-Base interactions energy: -35.863 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.216 local terms energy: -63.717789 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: 0.364 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -97.254173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.254173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.254173 (E_RNA) where: Base-Base interactions energy: -33.691 where: short stacking energy: -23.619 Base-Backbone interact. energy: 2.290 local terms energy: -65.853858 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -93.627543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.627543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.627543 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -25.446 Base-Backbone interact. energy: 2.996 local terms energy: -69.188227 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -249.413015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.413015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.413015 (E_RNA) where: Base-Base interactions energy: -160.524 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.293 local terms energy: -88.595613 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -226.657379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.657379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.657379 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.123 local terms energy: -80.655307 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -248.580483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.580483 (E_RNA) where: Base-Base interactions energy: -157.143 where: short stacking energy: -66.277 Base-Backbone interact. energy: -0.260 local terms energy: -91.177272 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -229.927173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927173 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.144 local terms energy: -81.689887 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -184.236102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.236102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.236102 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.429 local terms energy: -75.453255 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -182.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.714042 (E_RNA) where: Base-Base interactions energy: -111.238 where: short stacking energy: -53.255 Base-Backbone interact. energy: 0.326 local terms energy: -71.802164 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -148.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271401 (E_RNA) where: Base-Base interactions energy: -85.276 where: short stacking energy: -37.363 Base-Backbone interact. energy: -0.486 local terms energy: -62.509406 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -95.567978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.567978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.567978 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.018 local terms energy: -52.592346 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -4.384 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -88.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299710 (E_RNA) where: Base-Base interactions energy: -30.353 where: short stacking energy: -27.229 Base-Backbone interact. energy: -0.038 local terms energy: -57.908729 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -131.813385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.813385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.813385 (E_RNA) where: Base-Base interactions energy: -75.929 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.477 local terms energy: -55.407322 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -252.009408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.009408 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -64.392 Base-Backbone interact. energy: -1.070 local terms energy: -75.574394 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -238.838835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.838835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838835 (E_RNA) where: Base-Base interactions energy: -150.131 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.029 local terms energy: -88.679062 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -223.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.894331 (E_RNA) where: Base-Base interactions energy: -149.571 where: short stacking energy: -63.937 Base-Backbone interact. energy: 0.938 local terms energy: -75.260851 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.565 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -221.519380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.519380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.519380 (E_RNA) where: Base-Base interactions energy: -142.992 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.005 local terms energy: -78.522551 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -174.760590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.760590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.760590 (E_RNA) where: Base-Base interactions energy: -115.958 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.695 local terms energy: -58.107390 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -179.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.717429 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.023 local terms energy: -73.253533 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -14.642 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -143.570428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.570428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.570428 (E_RNA) where: Base-Base interactions energy: -88.103 where: short stacking energy: -42.414 Base-Backbone interact. energy: -0.127 local terms energy: -55.339931 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -100.596723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.596723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.596723 (E_RNA) where: Base-Base interactions energy: -30.495 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.100 local terms energy: -70.001778 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.380 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -78.182128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.182128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.182128 (E_RNA) where: Base-Base interactions energy: -26.206 where: short stacking energy: -23.553 Base-Backbone interact. energy: 1.606 local terms energy: -53.582578 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -119.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.422228 (E_RNA) where: Base-Base interactions energy: -62.372 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.261 local terms energy: -56.789724 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.766 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -231.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.205476 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.020 local terms energy: -85.087718 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -245.490528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.490528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.490528 (E_RNA) where: Base-Base interactions energy: -156.029 where: short stacking energy: -63.901 Base-Backbone interact. energy: -1.011 local terms energy: -88.450086 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -234.187979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.187979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.187979 (E_RNA) where: Base-Base interactions energy: -159.552 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.139 local terms energy: -74.497761 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -13.817 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -221.544148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.544148 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.023 local terms energy: -76.721975 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -171.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.259942 (E_RNA) where: Base-Base interactions energy: -111.623 where: short stacking energy: -39.494 Base-Backbone interact. energy: 0.641 local terms energy: -60.278275 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -170.994390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.994390 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.716 local terms energy: -67.927728 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.459 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -157.611833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.611833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.611833 (E_RNA) where: Base-Base interactions energy: -85.412 where: short stacking energy: -35.071 Base-Backbone interact. energy: 0.264 local terms energy: -72.463784 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.658 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -97.153246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153246 (E_RNA) where: Base-Base interactions energy: -52.164 where: short stacking energy: -35.033 Base-Backbone interact. energy: 1.458 local terms energy: -46.448083 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -97.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.808285 (E_RNA) where: Base-Base interactions energy: -44.011 where: short stacking energy: -28.019 Base-Backbone interact. energy: -1.804 local terms energy: -51.993803 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -81.521219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.521219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.521219 (E_RNA) where: Base-Base interactions energy: -19.299 where: short stacking energy: -19.299 Base-Backbone interact. energy: -0.119 local terms energy: -62.103808 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -226.458095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458095 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.276 local terms energy: -76.893922 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.346 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -247.110029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.110029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.110029 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -65.560 Base-Backbone interact. energy: -1.249 local terms energy: -80.546625 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.598 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: 471 Temperature: 1.000000 Total energy: -239.736922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.736922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.736922 (E_RNA) where: Base-Base interactions energy: -168.587 where: short stacking energy: -64.133 Base-Backbone interact. energy: 0.021 local terms energy: -71.170291 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.278 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -230.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.175665 (E_RNA) where: Base-Base interactions energy: -154.186 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.154 local terms energy: -75.835958 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -160.720628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.720628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.720628 (E_RNA) where: Base-Base interactions energy: -90.392 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.013 local terms energy: -70.315354 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -175.638979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.638979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.638979 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.213 local terms energy: -66.312691 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -13.233 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -159.871258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.871258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.871258 (E_RNA) where: Base-Base interactions energy: -105.841 where: short stacking energy: -49.392 Base-Backbone interact. energy: -0.136 local terms energy: -53.894080 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -3.167 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -89.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.494396 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -31.604 Base-Backbone interact. energy: 0.472 local terms energy: -56.892687 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.924 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -90.092696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.092696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.092696 (E_RNA) where: Base-Base interactions energy: -36.281 where: short stacking energy: -21.205 Base-Backbone interact. energy: -1.427 local terms energy: -52.383838 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -7.340 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -80.093754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.093754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.093754 (E_RNA) where: Base-Base interactions energy: -31.666 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.206 local terms energy: -48.222254 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -238.986813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.986813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.986813 (E_RNA) where: Base-Base interactions energy: -156.601 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.012 local terms energy: -82.373351 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -247.105745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.105745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.105745 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -65.929 Base-Backbone interact. energy: 0.272 local terms energy: -84.524340 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -237.992982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.992982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.992982 (E_RNA) where: Base-Base interactions energy: -149.144 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.557 local terms energy: -88.291806 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -19.110 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -218.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.219420 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -55.394 Base-Backbone interact. energy: -1.768 local terms energy: -79.664756 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.290 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -180.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.535654 (E_RNA) where: Base-Base interactions energy: -106.464 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.350 local terms energy: -73.721248 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -157.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107946 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.027 local terms energy: -66.736563 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -157.294103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.294103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.294103 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.333 local terms energy: -70.708103 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -7.342 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -93.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.677482 (E_RNA) where: Base-Base interactions energy: -33.128 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.120 local terms energy: -60.429078 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -76.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.580982 (E_RNA) where: Base-Base interactions energy: -21.837 where: short stacking energy: -18.605 Base-Backbone interact. energy: 0.402 local terms energy: -55.145937 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -86.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564188 (E_RNA) where: Base-Base interactions energy: -32.446 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.155 local terms energy: -53.963107 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -11.648 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: 473 Temperature: 0.900000 Total energy: -238.621709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.621709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.621709 (E_RNA) where: Base-Base interactions energy: -161.576 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.398 local terms energy: -76.647990 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -247.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.059993 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -66.860 Base-Backbone interact. energy: -1.022 local terms energy: -81.861903 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -13.537 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -229.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.682708 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.113 local terms energy: -79.664498 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -216.873518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.873518 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.221 local terms energy: -76.115912 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -170.508490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508490 (E_RNA) where: Base-Base interactions energy: -97.972 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.594 local terms energy: -71.941668 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.326 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -158.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009497 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -44.855 Base-Backbone interact. energy: 0.759 local terms energy: -66.247567 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -175.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.053738 (E_RNA) where: Base-Base interactions energy: -104.549 where: short stacking energy: -42.528 Base-Backbone interact. energy: 0.687 local terms energy: -71.192050 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -91.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.929732 (E_RNA) where: Base-Base interactions energy: -29.537 where: short stacking energy: -23.815 Base-Backbone interact. energy: -0.632 local terms energy: -61.760917 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -8.751 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -93.280396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.280396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.280396 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.174 local terms energy: -59.861947 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -80.355431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355431 (E_RNA) where: Base-Base interactions energy: -20.462 where: short stacking energy: -20.451 Base-Backbone interact. energy: -0.099 local terms energy: -59.794147 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -249.364820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.364820 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.332 local terms energy: -87.138569 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -240.197326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.197326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.197326 (E_RNA) where: Base-Base interactions energy: -157.561 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.388 local terms energy: -82.248215 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -22.012 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -216.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.987951 (E_RNA) where: Base-Base interactions energy: -146.626 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.606 local terms energy: -69.755683 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -225.053400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.053400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.053400 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -62.771 Base-Backbone interact. energy: 1.067 local terms energy: -82.811150 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -20.594 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -169.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.511275 (E_RNA) where: Base-Base interactions energy: -98.138 where: short stacking energy: -52.892 Base-Backbone interact. energy: -0.290 local terms energy: -71.083832 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -174.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.757798 (E_RNA) where: Base-Base interactions energy: -100.007 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.191 local terms energy: -74.559916 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -13.139 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -170.839289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.839289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.839289 (E_RNA) where: Base-Base interactions energy: -96.206 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.221 local terms energy: -74.412514 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -95.974907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.974907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.974907 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -29.308 Base-Backbone interact. energy: 0.088 local terms energy: -63.108237 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -77.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.699810 (E_RNA) where: Base-Base interactions energy: -24.359 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.303 local terms energy: -53.038418 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -84.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.678325 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.293 local terms energy: -35.675681 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -6.066 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -255.674610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.674610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.674610 (E_RNA) where: Base-Base interactions energy: -162.629 where: short stacking energy: -72.972 Base-Backbone interact. energy: -0.082 local terms energy: -92.963674 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -232.682598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.682598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.682598 (E_RNA) where: Base-Base interactions energy: -149.874 where: short stacking energy: -64.078 Base-Backbone interact. energy: -0.136 local terms energy: -82.672140 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -229.247084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.247084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.247084 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.028 local terms energy: -75.947060 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -11.933 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -212.352571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352571 (E_RNA) where: Base-Base interactions energy: -137.551 where: short stacking energy: -52.554 Base-Backbone interact. energy: 0.827 local terms energy: -75.628091 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -10.719 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -164.241306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.241306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.241306 (E_RNA) where: Base-Base interactions energy: -88.885 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.084 local terms energy: -75.272974 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -170.362968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.362968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.362968 (E_RNA) where: Base-Base interactions energy: -104.604 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.160 local terms energy: -65.598870 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -179.863324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.863324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.863324 (E_RNA) where: Base-Base interactions energy: -106.431 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.449 local terms energy: -72.983239 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -95.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.100989 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.127 local terms energy: -62.803866 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.723 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -86.637602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637602 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.401 local terms energy: -38.703185 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -4.099 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -1.012 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -73.088453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.088453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.088453 (E_RNA) where: Base-Base interactions energy: -17.471 where: short stacking energy: -17.471 Base-Backbone interact. energy: 0.389 local terms energy: -56.006472 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -261.104551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.104551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104551 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.734 local terms energy: -77.203598 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.651 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -230.262270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.262270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.262270 (E_RNA) where: Base-Base interactions energy: -148.854 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.156 local terms energy: -81.252325 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -8.873 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -224.941907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.941907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.941907 (E_RNA) where: Base-Base interactions energy: -145.331 where: short stacking energy: -60.618 Base-Backbone interact. energy: -1.448 local terms energy: -78.162419 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -228.634897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.634897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.634897 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.200 local terms energy: -66.178944 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -160.647140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.647140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.647140 (E_RNA) where: Base-Base interactions energy: -84.367 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.026 local terms energy: -76.253874 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -160.068699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.068699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.068699 (E_RNA) where: Base-Base interactions energy: -89.224 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.208 local terms energy: -70.636660 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -9.972 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -151.635676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.635676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.635676 (E_RNA) where: Base-Base interactions energy: -86.271 where: short stacking energy: -38.237 Base-Backbone interact. energy: 0.109 local terms energy: -65.474195 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -100.200329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.200329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200329 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.180 local terms energy: -60.420096 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -87.129809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.129809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.129809 (E_RNA) where: Base-Base interactions energy: -34.754 where: short stacking energy: -16.502 Base-Backbone interact. energy: -0.265 local terms energy: -52.110745 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -89.594808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594808 (E_RNA) where: Base-Base interactions energy: -33.738 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.575 local terms energy: -55.282187 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -258.027603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.027603 (E_RNA) where: Base-Base interactions energy: -175.643 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.747 local terms energy: -81.637202 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -21.101 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -229.712954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.712954 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.060 local terms energy: -86.106463 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -222.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876548 (E_RNA) where: Base-Base interactions energy: -144.990 where: short stacking energy: -55.382 Base-Backbone interact. energy: -0.074 local terms energy: -77.812772 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -211.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.957591 (E_RNA) where: Base-Base interactions energy: -136.748 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.375 local terms energy: -74.834131 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -16.561 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -167.417217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.417217 (E_RNA) where: Base-Base interactions energy: -91.716 where: short stacking energy: -43.081 Base-Backbone interact. energy: -0.118 local terms energy: -75.583097 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.683 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -165.739152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.739152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.739152 (E_RNA) where: Base-Base interactions energy: -89.962 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.023 local terms energy: -75.754986 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -146.968028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.968028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.968028 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.094 local terms energy: -61.017748 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -9.765 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -84.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.450552 (E_RNA) where: Base-Base interactions energy: -27.167 where: short stacking energy: -19.630 Base-Backbone interact. energy: -0.279 local terms energy: -57.004136 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -96.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.327435 (E_RNA) where: Base-Base interactions energy: -38.053 where: short stacking energy: -38.053 Base-Backbone interact. energy: -1.235 local terms energy: -57.039206 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -82.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.984600 (E_RNA) where: Base-Base interactions energy: -25.286 where: short stacking energy: -19.743 Base-Backbone interact. energy: -0.360 local terms energy: -57.338602 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -254.747754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.747754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.747754 (E_RNA) where: Base-Base interactions energy: -168.007 where: short stacking energy: -67.583 Base-Backbone interact. energy: -1.245 local terms energy: -85.495327 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -231.949767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.949767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949767 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -64.272 Base-Backbone interact. energy: 0.362 local terms energy: -78.553742 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -219.391221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.391221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.391221 (E_RNA) where: Base-Base interactions energy: -138.266 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.007 local terms energy: -81.117799 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -220.967042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967042 (E_RNA) where: Base-Base interactions energy: -147.041 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.053 local terms energy: -73.873342 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -161.642256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.642256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.642256 (E_RNA) where: Base-Base interactions energy: -91.186 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.089 local terms energy: -70.367045 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -10.496 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: 478 Temperature: 1.150000 Total energy: -149.612408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.612408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.612408 (E_RNA) where: Base-Base interactions energy: -84.267 where: short stacking energy: -44.420 Base-Backbone interact. energy: -0.034 local terms energy: -65.311232 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -153.035867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.035867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.035867 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.388 local terms energy: -70.006040 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -123.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.761166 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.765 local terms energy: -55.208479 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -94.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.489072 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -15.915 Base-Backbone interact. energy: 0.185 local terms energy: -54.474985 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -6.662 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: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -79.451094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.451094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.451094 (E_RNA) where: Base-Base interactions energy: -32.570 where: short stacking energy: -18.601 Base-Backbone interact. energy: 0.927 local terms energy: -47.808420 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -256.033318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.033318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.033318 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.242 local terms energy: -83.241746 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -230.010119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010119 (E_RNA) where: Base-Base interactions energy: -147.470 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.106 local terms energy: -82.433313 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -228.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359147 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.024 local terms energy: -73.373458 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -0.984 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -215.301091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.301091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301091 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -56.634 Base-Backbone interact. energy: 5.346 local terms energy: -76.284485 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -11.353 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -159.225335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.225335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.225335 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.050 local terms energy: -68.010972 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -12.674 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -149.031555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.031555 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -34.637 Base-Backbone interact. energy: 0.059 local terms energy: -67.818884 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -156.685961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.685961 (E_RNA) where: Base-Base interactions energy: -82.268 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.890 local terms energy: -73.527835 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -8.745 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -146.488994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.488994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.488994 (E_RNA) where: Base-Base interactions energy: -77.729 where: short stacking energy: -33.622 Base-Backbone interact. energy: -1.394 local terms energy: -67.365440 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -82.264820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.264820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.264820 (E_RNA) where: Base-Base interactions energy: -26.355 where: short stacking energy: -21.237 Base-Backbone interact. energy: -0.700 local terms energy: -55.209731 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -9.734 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -81.801296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.801296 (E_RNA) where: Base-Base interactions energy: -24.860 where: short stacking energy: -21.796 Base-Backbone interact. energy: -0.049 local terms energy: -56.892774 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -1.243 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -232.973471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.973471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.973471 (E_RNA) where: Base-Base interactions energy: -151.865 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.155 local terms energy: -80.953657 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -231.217823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.217823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.217823 (E_RNA) where: Base-Base interactions energy: -164.104 where: short stacking energy: -59.354 Base-Backbone interact. energy: 2.786 local terms energy: -69.899907 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -229.459527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.459527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.459527 (E_RNA) where: Base-Base interactions energy: -147.432 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.018 local terms energy: -82.009456 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -18.670 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -217.702759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702759 (E_RNA) where: Base-Base interactions energy: -140.167 where: short stacking energy: -49.557 Base-Backbone interact. energy: -0.210 local terms energy: -77.326005 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -188.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.839718 (E_RNA) where: Base-Base interactions energy: -110.916 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.019 local terms energy: -77.905452 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.399 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -166.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.900494 (E_RNA) where: Base-Base interactions energy: -103.832 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.269 local terms energy: -62.799451 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -158.214121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.214121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.214121 (E_RNA) where: Base-Base interactions energy: -94.480 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.208 local terms energy: -63.526484 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.628 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -150.106606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.106606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.106606 (E_RNA) where: Base-Base interactions energy: -90.365 where: short stacking energy: -49.541 Base-Backbone interact. energy: 1.607 local terms energy: -61.348967 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -88.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.917113 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -17.512 Base-Backbone interact. energy: -0.326 local terms energy: -53.253031 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -87.489606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.489606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.489606 (E_RNA) where: Base-Base interactions energy: -33.047 where: short stacking energy: -30.890 Base-Backbone interact. energy: 1.144 local terms energy: -55.585934 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -242.711482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.711482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.711482 (E_RNA) where: Base-Base interactions energy: -160.513 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.086 local terms energy: -82.112415 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -228.300851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.300851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.300851 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.390 local terms energy: -72.606516 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -218.096799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.096799 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.556 local terms energy: -77.985369 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -13.610 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -227.281858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.281858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.281858 (E_RNA) where: Base-Base interactions energy: -150.445 where: short stacking energy: -55.631 Base-Backbone interact. energy: -0.059 local terms energy: -76.777831 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -10.951 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -182.470355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.470355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.470355 (E_RNA) where: Base-Base interactions energy: -106.816 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.764 local terms energy: -74.890761 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -157.554225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.554225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554225 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.060 local terms energy: -60.071972 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -7.911 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -167.499916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.499916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.499916 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -52.317 Base-Backbone interact. energy: -0.618 local terms energy: -67.136498 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -91.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.746495 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -19.612 Base-Backbone interact. energy: -0.360 local terms energy: -54.285366 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -142.613235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.613235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.613235 (E_RNA) where: Base-Base interactions energy: -71.136 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.091 local terms energy: -71.386901 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -94.357945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.357945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.357945 (E_RNA) where: Base-Base interactions energy: -33.744 where: short stacking energy: -32.613 Base-Backbone interact. energy: 0.809 local terms energy: -61.422777 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -228.056374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.056374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056374 (E_RNA) where: Base-Base interactions energy: -144.063 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.826 local terms energy: -83.167600 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.886 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -232.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898213 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.053 local terms energy: -84.070123 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -13.505 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -212.195588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.195588 (E_RNA) where: Base-Base interactions energy: -137.563 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.171 local terms energy: -74.462432 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.099 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -214.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.323788 (E_RNA) where: Base-Base interactions energy: -141.034 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.194 local terms energy: -73.096078 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -7.097 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -169.306230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306230 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.011 local terms energy: -59.624956 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -8.139 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -182.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.548958 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -45.896 Base-Backbone interact. energy: 0.084 local terms energy: -62.454700 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -12.626 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -156.642602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.642602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.642602 (E_RNA) where: Base-Base interactions energy: -86.466 where: short stacking energy: -41.492 Base-Backbone interact. energy: 0.735 local terms energy: -70.911007 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -96.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.344003 (E_RNA) where: Base-Base interactions energy: -31.806 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.011 local terms energy: -64.527814 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -139.251511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.251511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.251511 (E_RNA) where: Base-Base interactions energy: -79.462 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.095 local terms energy: -59.694445 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -85.876512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.876512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.876512 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.225 local terms energy: -53.602457 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -6.269 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -243.480122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480122 (E_RNA) where: Base-Base interactions energy: -159.709 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.820 local terms energy: -82.950347 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -19.978 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -229.473123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.473123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.473123 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -60.040 Base-Backbone interact. energy: -0.263 local terms energy: -86.370719 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -209.299212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.299212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.299212 (E_RNA) where: Base-Base interactions energy: -137.723 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.321 local terms energy: -71.254879 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -6.833 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -197.553662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553662 (E_RNA) where: Base-Base interactions energy: -131.903 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.279 local terms energy: -65.371410 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -215.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000600 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -53.853 Base-Backbone interact. energy: -2.655 local terms energy: -73.968418 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.324 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: 483 Temperature: 1.150000 Total energy: -161.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.126291 (E_RNA) where: Base-Base interactions energy: -99.937 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.197 local terms energy: -60.992370 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -161.783531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.783531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.783531 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.606 local terms energy: -57.858489 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.358 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -95.216211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.216211 (E_RNA) where: Base-Base interactions energy: -40.792 where: short stacking energy: -25.212 Base-Backbone interact. energy: -0.268 local terms energy: -54.156340 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.318 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -83.604918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.604918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.604918 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -9.236 Base-Backbone interact. energy: -0.228 local terms energy: -49.143952 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: 6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -88.359377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.359377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.359377 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -27.228 Base-Backbone interact. energy: -0.042 local terms energy: -45.137545 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -10.141 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -246.997504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997504 (E_RNA) where: Base-Base interactions energy: -161.889 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.082 local terms energy: -85.026231 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -229.957803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.957803 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.012 local terms energy: -77.230528 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -6.414 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: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -216.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247351 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.640 local terms energy: -76.146685 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -16.776 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -201.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.166403 (E_RNA) where: Base-Base interactions energy: -126.428 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.425 local terms energy: -74.313123 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -214.296862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.296862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296862 (E_RNA) where: Base-Base interactions energy: -141.163 where: short stacking energy: -50.706 Base-Backbone interact. energy: 2.400 local terms energy: -75.533127 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -6.577 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -167.800108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.800108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.800108 (E_RNA) where: Base-Base interactions energy: -101.764 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.051 local terms energy: -65.984715 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -15.638 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -160.400712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.400712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.400712 (E_RNA) where: Base-Base interactions energy: -90.110 where: short stacking energy: -38.137 Base-Backbone interact. energy: 0.387 local terms energy: -70.677032 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -10.757 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -96.727503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.727503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.727503 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.180 local terms energy: -64.666358 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -89.335570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.335570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.335570 (E_RNA) where: Base-Base interactions energy: -21.893 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.122 local terms energy: -67.321164 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -93.369822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.369822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.369822 (E_RNA) where: Base-Base interactions energy: -37.760 where: short stacking energy: -32.354 Base-Backbone interact. energy: -0.216 local terms energy: -55.393120 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -242.534054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.534054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.534054 (E_RNA) where: Base-Base interactions energy: -160.223 where: short stacking energy: -72.424 Base-Backbone interact. energy: -0.166 local terms energy: -82.144879 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -222.351581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351581 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.057 local terms energy: -80.136213 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -225.917115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.917115 (E_RNA) where: Base-Base interactions energy: -147.719 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.787 local terms energy: -77.410772 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -15.052 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -205.591414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.591414 (E_RNA) where: Base-Base interactions energy: -128.460 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.299 local terms energy: -76.832905 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -16.424 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -211.385447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.385447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.385447 (E_RNA) where: Base-Base interactions energy: -141.941 where: short stacking energy: -60.998 Base-Backbone interact. energy: 0.954 local terms energy: -70.398202 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -185.442528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.442528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442528 (E_RNA) where: Base-Base interactions energy: -112.239 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.255 local terms energy: -72.949012 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -181.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.987309 (E_RNA) where: Base-Base interactions energy: -112.612 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.276 local terms energy: -69.099718 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -104.529511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529511 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -38.867 Base-Backbone interact. energy: 1.125 local terms energy: -61.337197 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -92.615680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.615680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.615680 (E_RNA) where: Base-Base interactions energy: -33.803 where: short stacking energy: -21.234 Base-Backbone interact. energy: -0.468 local terms energy: -58.345456 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -88.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.421744 (E_RNA) where: Base-Base interactions energy: -30.972 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.373 local terms energy: -57.076736 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -232.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.749594 (E_RNA) where: Base-Base interactions energy: -155.811 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.120 local terms energy: -76.818122 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -229.882091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882091 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.512 local terms energy: -80.460381 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -223.580090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580090 (E_RNA) where: Base-Base interactions energy: -144.972 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.132 local terms energy: -78.475431 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.672 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -239.345628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345628 (E_RNA) where: Base-Base interactions energy: -155.627 where: short stacking energy: -58.517 Base-Backbone interact. energy: -1.019 local terms energy: -82.699192 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.108 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -210.031513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.031513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.031513 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.181 local terms energy: -67.885941 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -171.718399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.718399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.718399 (E_RNA) where: Base-Base interactions energy: -100.412 where: short stacking energy: -46.373 Base-Backbone interact. energy: -0.221 local terms energy: -71.084998 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -13.236 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: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -166.405899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405899 (E_RNA) where: Base-Base interactions energy: -102.458 where: short stacking energy: -42.281 Base-Backbone interact. energy: 0.672 local terms energy: -64.620148 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -14.638 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -97.470623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470623 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.171 local terms energy: -57.142374 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -2.598 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -114.085114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.085114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.085114 (E_RNA) where: Base-Base interactions energy: -56.076 where: short stacking energy: -30.419 Base-Backbone interact. energy: 1.633 local terms energy: -59.641885 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -8.356 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -85.427385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.427385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.427385 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.862 local terms energy: -48.246812 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -228.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078310 (E_RNA) where: Base-Base interactions energy: -145.059 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.629 local terms energy: -82.390686 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -225.911378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.911378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.911378 (E_RNA) where: Base-Base interactions energy: -146.461 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.020 local terms energy: -79.430416 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -15.470 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -228.147505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.147505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.147505 (E_RNA) where: Base-Base interactions energy: -141.688 where: short stacking energy: -59.432 Base-Backbone interact. energy: -0.343 local terms energy: -86.116888 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -211.491285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.491285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.491285 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -57.255 Base-Backbone interact. energy: 0.162 local terms energy: -72.948802 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -215.322147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.322147 (E_RNA) where: Base-Base interactions energy: -141.158 where: short stacking energy: -53.360 Base-Backbone interact. energy: -0.290 local terms energy: -73.873948 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -152.157943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.157943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.157943 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.217 local terms energy: -73.470234 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -153.760640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.760640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.760640 (E_RNA) where: Base-Base interactions energy: -91.863 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.447 local terms energy: -61.450760 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -96.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437283 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -25.423 Base-Backbone interact. energy: 1.281 local terms energy: -64.932142 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -94.385372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.385372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.385372 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.065 local terms energy: -58.623404 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -89.455140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.455140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.455140 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -22.738 Base-Backbone interact. energy: 0.176 local terms energy: -61.796068 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -230.788965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.788965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788965 (E_RNA) where: Base-Base interactions energy: -149.608 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.739 local terms energy: -80.441903 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.927 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -240.161157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.161157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.161157 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -60.842 Base-Backbone interact. energy: -1.194 local terms energy: -83.188305 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -15.130 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: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -224.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.075500 (E_RNA) where: Base-Base interactions energy: -140.134 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.127 local terms energy: -83.814489 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -223.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776762 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.369 local terms energy: -66.676528 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -12.874 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -226.839217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.839217 (E_RNA) where: Base-Base interactions energy: -159.405 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.213 local terms energy: -67.221799 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -10.888 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: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -159.063431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.063431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.063431 (E_RNA) where: Base-Base interactions energy: -94.492 where: short stacking energy: -35.765 Base-Backbone interact. energy: -0.149 local terms energy: -64.422507 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -138.487069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.487069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487069 (E_RNA) where: Base-Base interactions energy: -80.538 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.053 local terms energy: -57.895542 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -112.596264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.596264 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.089 local terms energy: -55.442351 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.555 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -91.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.508550 (E_RNA) where: Base-Base interactions energy: -28.071 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.034 local terms energy: -63.403171 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -80.749544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.749544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.749544 (E_RNA) where: Base-Base interactions energy: -27.643 where: short stacking energy: -14.141 Base-Backbone interact. energy: -0.256 local terms energy: -52.851260 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -3.934 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -236.105475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.105475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.105475 (E_RNA) where: Base-Base interactions energy: -153.338 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.023 local terms energy: -82.745303 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -224.300619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.300619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.300619 (E_RNA) where: Base-Base interactions energy: -143.476 where: short stacking energy: -59.314 Base-Backbone interact. energy: -1.690 local terms energy: -79.135012 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -13.610 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: 489 Temperature: 1.000000 Total energy: -221.474312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.474312 (E_RNA) where: Base-Base interactions energy: -143.180 where: short stacking energy: -59.324 Base-Backbone interact. energy: 0.037 local terms energy: -78.331161 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.517 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: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -211.788411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.788411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.788411 (E_RNA) where: Base-Base interactions energy: -134.358 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.964 local terms energy: -76.466525 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -218.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.449331 (E_RNA) where: Base-Base interactions energy: -154.891 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.054 local terms energy: -63.504219 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -6.431 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: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -175.901080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.901080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.901080 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.297 local terms energy: -55.235627 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -94.135184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.135184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.135184 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -25.405 Base-Backbone interact. energy: -0.098 local terms energy: -66.879319 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -108.383940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.383940 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.257 local terms energy: -65.053947 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -81.648390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.648390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.648390 (E_RNA) where: Base-Base interactions energy: -30.356 where: short stacking energy: -25.416 Base-Backbone interact. energy: -1.011 local terms energy: -50.281561 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -76.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.483583 (E_RNA) where: Base-Base interactions energy: -23.593 where: short stacking energy: -19.210 Base-Backbone interact. energy: -0.730 local terms energy: -52.160111 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -232.030935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.030935 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.916 local terms energy: -84.184261 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -14.645 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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -231.434171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.434171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.434171 (E_RNA) where: Base-Base interactions energy: -145.049 where: short stacking energy: -65.458 Base-Backbone interact. energy: -1.086 local terms energy: -85.299774 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -12.653 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -223.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.592399 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -63.820 Base-Backbone interact. energy: 0.921 local terms energy: -84.989088 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -218.784594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.784594 (E_RNA) where: Base-Base interactions energy: -153.641 where: short stacking energy: -52.693 Base-Backbone interact. energy: -0.669 local terms energy: -64.474828 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -200.458184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.458184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.458184 (E_RNA) where: Base-Base interactions energy: -120.491 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.385 local terms energy: -79.581948 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -213.533290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.533290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.533290 (E_RNA) where: Base-Base interactions energy: -136.022 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.381 local terms energy: -77.129881 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -103.006577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.006577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.006577 (E_RNA) where: Base-Base interactions energy: -45.904 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.497 local terms energy: -56.605972 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 0.931 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -111.018330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.018330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.018330 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -33.686 Base-Backbone interact. energy: -0.192 local terms energy: -61.036074 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -88.187444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.187444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.187444 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -20.883 Base-Backbone interact. energy: -0.196 local terms energy: -51.807085 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -88.028080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.028080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.028080 (E_RNA) where: Base-Base interactions energy: -27.860 where: short stacking energy: -27.860 Base-Backbone interact. energy: -0.326 local terms energy: -59.842209 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -232.028823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028823 (E_RNA) where: Base-Base interactions energy: -155.993 where: short stacking energy: -65.103 Base-Backbone interact. energy: 1.714 local terms energy: -77.750187 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -229.741352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.741352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.741352 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.118 local terms energy: -77.251135 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -223.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.731125 (E_RNA) where: Base-Base interactions energy: -148.780 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.173 local terms energy: -74.778604 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -226.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.273540 (E_RNA) where: Base-Base interactions energy: -148.854 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.089 local terms energy: -77.330816 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.872 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -203.867272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.867272 (E_RNA) where: Base-Base interactions energy: -124.173 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.348 local terms energy: -79.345976 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -209.997870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.997870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.997870 (E_RNA) where: Base-Base interactions energy: -141.562 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.233 local terms energy: -68.202730 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -12.826 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -112.560001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560001 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -36.294 Base-Backbone interact. energy: 2.839 local terms energy: -66.198345 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -80.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.744027 (E_RNA) where: Base-Base interactions energy: -30.386 where: short stacking energy: -29.916 Base-Backbone interact. energy: 1.409 local terms energy: -51.766883 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -115.098757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.098757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.098757 (E_RNA) where: Base-Base interactions energy: -51.161 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.337 local terms energy: -63.601385 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -89.463978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463978 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -26.457 Base-Backbone interact. energy: 0.310 local terms energy: -62.829394 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -10.576 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -229.711660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.711660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.711660 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -53.924 Base-Backbone interact. energy: -1.615 local terms energy: -82.074819 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -12.480 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -228.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563172 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -63.176 Base-Backbone interact. energy: -0.505 local terms energy: -76.035881 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -223.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008875 (E_RNA) where: Base-Base interactions energy: -153.204 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.102 local terms energy: -69.702866 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -218.703123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.703123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.703123 (E_RNA) where: Base-Base interactions energy: -142.790 where: short stacking energy: -58.069 Base-Backbone interact. energy: 0.274 local terms energy: -76.187384 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.134 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -216.323731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.323731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323731 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -67.466 Base-Backbone interact. energy: 0.002 local terms energy: -67.150231 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -198.342565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342565 (E_RNA) where: Base-Base interactions energy: -126.420 where: short stacking energy: -46.372 Base-Backbone interact. energy: 0.218 local terms energy: -72.140254 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -99.587400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.587400 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -39.812 Base-Backbone interact. energy: -1.078 local terms energy: -58.697019 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -115.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784910 (E_RNA) where: Base-Base interactions energy: -63.173 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.342 local terms energy: -52.269542 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -2.454 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -85.484514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.484514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.484514 (E_RNA) where: Base-Base interactions energy: -26.058 where: short stacking energy: -25.918 Base-Backbone interact. energy: -0.143 local terms energy: -59.283691 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -107.379254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.379254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.379254 (E_RNA) where: Base-Base interactions energy: -47.127 where: short stacking energy: -19.172 Base-Backbone interact. energy: -0.585 local terms energy: -59.667423 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -0.744 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -228.161246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.161246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161246 (E_RNA) where: Base-Base interactions energy: -141.581 where: short stacking energy: -57.554 Base-Backbone interact. energy: -2.648 local terms energy: -83.932269 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -226.202687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.202687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.202687 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -68.461 Base-Backbone interact. energy: -1.096 local terms energy: -82.114516 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.710 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -219.932552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932552 (E_RNA) where: Base-Base interactions energy: -148.661 where: short stacking energy: -60.935 Base-Backbone interact. energy: 0.328 local terms energy: -71.599146 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -230.543386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.543386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.543386 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.443 local terms energy: -76.574276 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -12.798 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -214.269978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.269978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.269978 (E_RNA) where: Base-Base interactions energy: -147.416 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.146 local terms energy: -66.707495 where: bonds (distance) C4'-P energy: -8.908 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -203.440287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.440287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.440287 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -54.071 Base-Backbone interact. energy: 0.178 local terms energy: -79.927662 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -17.446 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -97.854914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.854914 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.483 local terms energy: -55.963677 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -100.824102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.824102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.824102 (E_RNA) where: Base-Base interactions energy: -28.704 where: short stacking energy: -28.704 Base-Backbone interact. energy: -0.084 local terms energy: -72.035940 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.700 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -94.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.910629 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.366 local terms energy: -58.897757 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -94.645740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.645740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.645740 (E_RNA) where: Base-Base interactions energy: -39.171 where: short stacking energy: -25.617 Base-Backbone interact. energy: -0.252 local terms energy: -55.222866 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -247.212262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.212262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.212262 (E_RNA) where: Base-Base interactions energy: -158.979 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.100 local terms energy: -88.133330 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -226.902426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.902426 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.111 local terms energy: -82.434625 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -226.929479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.929479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.929479 (E_RNA) where: Base-Base interactions energy: -146.366 where: short stacking energy: -59.827 Base-Backbone interact. energy: -1.307 local terms energy: -79.256790 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -234.052909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.052909 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.152 local terms energy: -78.945961 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.270 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: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -212.575622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.575622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575622 (E_RNA) where: Base-Base interactions energy: -139.123 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.105 local terms energy: -73.348283 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -19.637 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -156.134172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.134172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.134172 (E_RNA) where: Base-Base interactions energy: -93.011 where: short stacking energy: -35.264 Base-Backbone interact. energy: -0.171 local terms energy: -62.952766 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -91.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161533 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.422 local terms energy: -60.342529 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -93.697136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.697136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.697136 (E_RNA) where: Base-Base interactions energy: -40.155 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.233 local terms energy: -53.308277 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -93.915276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.915276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.915276 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -20.978 Base-Backbone interact. energy: -1.084 local terms energy: -52.895698 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -5.830 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -87.214026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.214026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.214026 (E_RNA) where: Base-Base interactions energy: -29.628 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.777 local terms energy: -56.808937 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -238.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.974972 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.162 local terms energy: -68.591434 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -250.433599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.433599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.433599 (E_RNA) where: Base-Base interactions energy: -166.439 where: short stacking energy: -67.064 Base-Backbone interact. energy: -1.374 local terms energy: -82.620535 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -21.360 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -223.367435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.367435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.367435 (E_RNA) where: Base-Base interactions energy: -142.084 where: short stacking energy: -68.428 Base-Backbone interact. energy: 0.646 local terms energy: -81.928891 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -17.748 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -209.510150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.510150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.510150 (E_RNA) where: Base-Base interactions energy: -141.523 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.195 local terms energy: -67.791543 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -211.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.018237 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.052 local terms energy: -70.294908 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -165.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.331193 (E_RNA) where: Base-Base interactions energy: -98.700 where: short stacking energy: -48.328 Base-Backbone interact. energy: -0.598 local terms energy: -66.033750 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -91.023099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.023099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.023099 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.125 local terms energy: -58.140207 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -9.441 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -101.709110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.709110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.709110 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.212 local terms energy: -65.017991 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -86.202318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.202318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.202318 (E_RNA) where: Base-Base interactions energy: -30.241 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.035 local terms energy: -55.925493 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -87.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.960935 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -25.047 Base-Backbone interact. energy: -0.060 local terms energy: -60.038396 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: 0.076 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) out arg RESULTS//1/ATG5_34a-7da500d2_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -258.587145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.587145 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -67.661 Base-Backbone interact. energy: 2.309 local terms energy: -82.066935 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -224.139877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.139877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.139877 (E_RNA) where: Base-Base interactions energy: -156.546 where: short stacking energy: -60.081 Base-Backbone interact. energy: 0.547 local terms energy: -68.140505 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -5.617 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -219.411489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.411489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411489 (E_RNA) where: Base-Base interactions energy: -135.372 where: short stacking energy: -64.562 Base-Backbone interact. energy: 1.377 local terms energy: -85.416113 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -220.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.610154 (E_RNA) where: Base-Base interactions energy: -142.179 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.046 local terms energy: -78.384819 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.617 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: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -211.395309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.395309 (E_RNA) where: Base-Base interactions energy: -139.458 where: short stacking energy: -47.472 Base-Backbone interact. energy: 1.325 local terms energy: -73.262688 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -156.400461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.400461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.400461 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.123 local terms energy: -71.005880 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -9.701 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -105.896999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.896999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.896999 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.208 local terms energy: -59.500794 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.220 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -91.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.384463 (E_RNA) where: Base-Base interactions energy: -32.086 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.054 local terms energy: -59.244601 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -85.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.974796 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -18.457 Base-Backbone interact. energy: -1.197 local terms energy: -45.843986 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -1.714 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -88.968821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.968821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.968821 (E_RNA) where: Base-Base interactions energy: -24.825 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.381 local terms energy: -63.762912 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)